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{
"id": "mp-646967",
"created_at": "2022-09-04T14:41:19.060141Z",
"structure_string": "Ca18 Mg18 P24 O96\n1.0\n5.059407 11.574639 0.000000\n-5.059407 11.574639 0.000000\n0.000000 3.007661 17.078139\nCa Mg P O\n18 18 24 96\ndirect\n0.889081 0.794332 0.435325 Ca\n0.956409 0.179356 0.410816 Ca\n0.535737 0.838881 0.566612 Ca\n0.179356 0.956409 0.910816 Ca\n0.110919 0.205668 0.564675 Ca\n0.491566 0.330040 0.608821 Ca\n0.330040 0.491566 0.108821 Ca\n0.161119 0.464263 0.933388 Ca\n0.669960 0.508434 0.891179 Ca\n0.838881 0.535737 0.066612 Ca\n0.820644 0.043591 0.089184 Ca\n0.464263 0.161119 0.433388 Ca\n0.205668 0.110919 0.064675 Ca\n0.102071 0.897929 0.750000 Ca\n0.043591 0.820644 0.589184 Ca\n0.897929 0.102071 0.250000 Ca\n0.508434 0.669960 0.391179 Ca\n0.794332 0.889081 0.935325 Ca\n0.369360 0.104416 0.870019 Mg\n0.041952 0.743392 0.235164 Mg\n0.743392 0.041952 0.735164 Mg\n0.630640 0.895584 0.129981 Mg\n0.958048 0.256608 0.764836 Mg\n0.149116 0.382885 0.724903 Mg\n0.895584 0.630640 0.629981 Mg\n0.509724 0.328837 0.949018 Mg\n0.328837 0.509724 0.449018 Mg\n0.382885 0.149116 0.224903 Mg\n0.104416 0.369360 0.370019 Mg\n0.426380 0.573620 0.250000 Mg\n0.850884 0.617115 0.275097 Mg\n0.490276 0.671163 0.050982 Mg\n0.671163 0.490276 0.550982 Mg\n0.256608 0.958048 0.264836 Mg\n0.573620 0.426380 0.750000 Mg\n0.617115 0.850884 0.775097 Mg\n0.048341 0.278152 0.224092 P\n0.721848 0.951659 0.275908 P\n0.717904 0.558279 0.713529 P\n0.304157 0.064876 0.399580 P\n0.951659 0.721848 0.775908 P\n0.282096 0.441721 0.286471 P\n0.647799 0.355290 0.095778 P\n0.164730 0.888615 0.120778 P\n0.835270 0.111385 0.879222 P\n0.355290 0.647799 0.595778 P\n0.441721 0.282096 0.786471 P\n0.644710 0.352201 0.404222 P\n0.816024 0.572700 0.475203 P\n0.278152 0.048341 0.724092 P\n0.111385 0.835270 0.379222 P\n0.427300 0.183976 0.024797 P\n0.352201 0.644710 0.904222 P\n0.572700 0.816024 0.975203 P\n0.558279 0.717904 0.213529 P\n0.064876 0.304157 0.899580 P\n0.888615 0.164730 0.620778 P\n0.695843 0.935124 0.600420 P\n0.935124 0.695843 0.100420 P\n0.183976 0.427300 0.524797 P\n0.228858 0.795733 0.629036 O\n0.831209 0.023726 0.827637 O\n0.110479 0.956527 0.341686 O\n0.650477 0.062921 0.639341 O\n0.978664 0.223175 0.273003 O\n0.820368 0.863679 0.079621 O\n0.428400 0.733314 0.257132 O\n0.157183 0.331548 0.844102 O\n0.956527 0.110479 0.841686 O\n0.620071 0.625304 0.142787 O\n0.062921 0.650477 0.139341 O\n0.771142 0.204267 0.370964 O\n0.217993 0.146553 0.217626 O\n0.618132 0.982715 0.525715 O\n0.493509 0.872502 0.186371 O\n0.877963 0.426311 0.519878 O\n0.122037 0.573689 0.480122 O\n0.863679 0.820368 0.579621 O\n0.661456 0.826801 0.020529 O\n0.351015 0.331248 0.223764 O\n0.874826 0.025770 0.959605 O\n0.689058 0.270090 0.882681 O\n0.125174 0.974230 0.040395 O\n0.337562 0.348198 0.030010 O\n0.982217 0.602747 0.733936 O\n0.551323 0.470786 0.339130 O\n0.889521 0.043473 0.658314 O\n0.597273 0.291379 0.058439 O\n0.223175 0.978664 0.773003 O\n0.381868 0.017285 0.474285 O\n0.733314 0.428400 0.757132 O\n0.326093 0.002766 0.639156 O\n0.338544 0.173199 0.979471 O\n0.043473 0.889521 0.158314 O\n0.173199 0.338544 0.479471 O\n0.127498 0.506491 0.313629 O\n0.571600 0.266686 0.742868 O\n0.651802 0.662438 0.469990 O\n0.310942 0.729910 0.117319 O\n0.017285 0.381868 0.974285 O\n0.374696 0.379929 0.357213 O\n0.872502 0.493509 0.686371 O\n0.782007 0.853447 0.782374 O\n0.448677 0.529214 0.660870 O\n0.708621 0.402727 0.441561 O\n0.937079 0.349523 0.860659 O\n0.402727 0.708621 0.941561 O\n0.974230 0.125174 0.540395 O\n0.426311 0.877963 0.019878 O\n0.379929 0.374696 0.857213 O\n0.662438 0.651802 0.969990 O\n0.349523 0.937079 0.360659 O\n0.976274 0.168791 0.672363 O\n0.021336 0.776825 0.726997 O\n0.625304 0.620071 0.642787 O\n0.017783 0.397253 0.266064 O\n0.673907 0.997234 0.360844 O\n0.168791 0.976274 0.172363 O\n0.648985 0.668752 0.776236 O\n0.602747 0.982217 0.233936 O\n0.331248 0.351015 0.723764 O\n0.776825 0.021336 0.226997 O\n0.397253 0.017783 0.766064 O\n0.453667 0.652231 0.531840 O\n0.204267 0.771142 0.870964 O\n0.652231 0.453667 0.031840 O\n0.447907 0.107575 0.107375 O\n0.023726 0.831209 0.327637 O\n0.266686 0.571600 0.242868 O\n0.668452 0.842817 0.655898 O\n0.291379 0.597273 0.558439 O\n0.997234 0.673907 0.860844 O\n0.506491 0.127498 0.813629 O\n0.982715 0.618132 0.025715 O\n0.529214 0.448677 0.160870 O\n0.136321 0.179632 0.420379 O\n0.552093 0.892425 0.892625 O\n0.146553 0.217993 0.717626 O\n0.853447 0.782007 0.282374 O\n0.470786 0.551324 0.839130 O\n0.331548 0.157183 0.344102 O\n0.842817 0.668452 0.155898 O\n0.546333 0.347769 0.468160 O\n0.573689 0.122037 0.980122 O\n0.892425 0.552093 0.392625 O\n0.795733 0.228858 0.129036 O\n0.668752 0.648985 0.276236 O\n0.025770 0.874826 0.459605 O\n0.107575 0.447907 0.607375 O\n0.348198 0.337562 0.530010 O\n0.270090 0.689058 0.382681 O\n0.826801 0.661456 0.520529 O\n0.729910 0.310942 0.617319 O\n0.002766 0.326093 0.139156 O\n0.179632 0.136321 0.920379 O\n0.347769 0.546333 0.968160 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"P",
"O"
],
"chemical_system": "Ca-Mg-O-P",
"density": 2.854325297043192,
"density_atomic": 0.07799144855400403,
"volume": 2000.2192918878804,
"volume_molar": 7.721539824754066,
"formula_full": "Ca18 Mg18 P24 O96",
"formula_reduced": "Ca3Mg3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -1166.31619738,
"energy_per_atom": -7.4763858806410255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1100.36419738,
"band_gap": 5.4999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.387185,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.135000Z",
"spacegroup": 15
},
{
"id": "mp-680761",
"created_at": "2022-09-04T14:48:07.840017Z",
"structure_string": "Cd36 P24 O96\n1.0\n10.524953 0.000000 0.000000\n0.000000 9.341341 0.000000\n0.000000 5.679758 21.763420\nCd P O\n36 24 96\ndirect\n0.709968 0.880716 0.364755 Cd\n0.294933 0.801550 0.295223 Cd\n0.393972 0.518947 0.584351 Cd\n0.788053 0.509496 0.543316 Cd\n0.205067 0.801550 0.795223 Cd\n0.595663 0.879822 0.560398 Cd\n0.103904 0.787895 0.607232 Cd\n0.211947 0.490504 0.456684 Cd\n0.895878 0.143767 0.577207 Cd\n0.711947 0.509496 0.043316 Cd\n0.290032 0.119284 0.635245 Cd\n0.705067 0.198450 0.704777 Cd\n0.896657 0.802008 0.247470 Cd\n0.603904 0.212105 0.892768 Cd\n0.790032 0.880716 0.864755 Cd\n0.396657 0.197992 0.252530 Cd\n0.103343 0.197992 0.752530 Cd\n0.589976 0.570492 0.217774 Cd\n0.209968 0.119284 0.135245 Cd\n0.288053 0.490504 0.956684 Cd\n0.104122 0.856233 0.422793 Cd\n0.794933 0.198450 0.204777 Cd\n0.089976 0.429508 0.282226 Cd\n0.410024 0.429508 0.782226 Cd\n0.604122 0.143767 0.077207 Cd\n0.395878 0.856233 0.922793 Cd\n0.606028 0.481053 0.415649 Cd\n0.095663 0.120178 0.939602 Cd\n0.603343 0.802008 0.747470 Cd\n0.904337 0.879822 0.060398 Cd\n0.404337 0.120178 0.439602 Cd\n0.893972 0.481053 0.915649 Cd\n0.896096 0.212105 0.392768 Cd\n0.396096 0.787895 0.107232 Cd\n0.910024 0.570492 0.717774 Cd\n0.106028 0.518947 0.084351 Cd\n0.141518 0.470515 0.831156 P\n0.364631 0.781395 0.671060 P\n0.641518 0.529485 0.668844 P\n0.436140 0.758898 0.439873 P\n0.358482 0.470515 0.331156 P\n0.572500 0.928001 0.220391 P\n0.579530 0.571539 0.894663 P\n0.063860 0.758898 0.939873 P\n0.854482 0.872886 0.499162 P\n0.145518 0.127114 0.500838 P\n0.645518 0.872886 0.999162 P\n0.079530 0.428461 0.605337 P\n0.420470 0.428461 0.105337 P\n0.920470 0.571539 0.394663 P\n0.072500 0.071999 0.279609 P\n0.635369 0.218605 0.328940 P\n0.864631 0.218605 0.828940 P\n0.135369 0.781395 0.171060 P\n0.427500 0.071999 0.779609 P\n0.563860 0.241102 0.560127 P\n0.354482 0.127114 0.000838 P\n0.858482 0.529485 0.168844 P\n0.936140 0.241102 0.060127 P\n0.927500 0.928001 0.720391 P\n0.304798 0.693340 0.627786 O\n0.465041 0.622752 0.928597 O\n0.254374 0.875077 0.689222 O\n0.044879 0.958698 0.757853 O\n0.745626 0.124923 0.310778 O\n0.182778 0.140279 0.235697 O\n0.140866 0.040830 0.570664 O\n0.700249 0.632080 0.706783 O\n0.817831 0.497029 0.442227 O\n0.917761 0.322353 0.768877 O\n0.534959 0.377248 0.071403 O\n0.299751 0.367920 0.293217 O\n0.173604 0.825604 0.895605 O\n0.455121 0.958698 0.257853 O\n0.417761 0.677647 0.731123 O\n0.317222 0.140279 0.735697 O\n0.009403 0.182375 0.481902 O\n0.244549 0.252878 0.494196 O\n0.035494 0.545244 0.639519 O\n0.861762 0.709677 0.349238 O\n0.359134 0.040830 0.070664 O\n0.682169 0.497029 0.942227 O\n0.030816 0.892489 0.139593 O\n0.969184 0.107511 0.860407 O\n0.640866 0.959170 0.929336 O\n0.509403 0.817625 0.018098 O\n0.138238 0.290323 0.650762 O\n0.949879 0.411094 0.206450 O\n0.530816 0.107511 0.360407 O\n0.541063 0.821188 0.179126 O\n0.923697 0.623857 0.109579 O\n0.199658 0.028708 0.459455 O\n0.958937 0.821188 0.679126 O\n0.050121 0.588906 0.793550 O\n0.423697 0.376143 0.390421 O\n0.576303 0.623857 0.609579 O\n0.300342 0.028708 0.959455 O\n0.582239 0.322353 0.268877 O\n0.673604 0.174396 0.604395 O\n0.464506 0.545244 0.139519 O\n0.613856 0.082290 0.179474 O\n0.889918 0.392473 0.018615 O\n0.610082 0.392473 0.518615 O\n0.800342 0.971292 0.540545 O\n0.638238 0.709677 0.849238 O\n0.182169 0.502971 0.557773 O\n0.974225 0.130375 0.022041 O\n0.965041 0.377248 0.571403 O\n0.389918 0.607527 0.481385 O\n0.474225 0.869625 0.477959 O\n0.243107 0.555802 0.350369 O\n0.964506 0.454756 0.360481 O\n0.449879 0.588906 0.293550 O\n0.525775 0.130375 0.522041 O\n0.744549 0.747122 0.005804 O\n0.535494 0.454756 0.860481 O\n0.326396 0.825604 0.395605 O\n0.386144 0.917710 0.820526 O\n0.756893 0.444198 0.649631 O\n0.200249 0.367920 0.793217 O\n0.699658 0.971292 0.040545 O\n0.799751 0.632080 0.206783 O\n0.055398 0.277149 0.096126 O\n0.859134 0.959170 0.429336 O\n0.444602 0.277149 0.596126 O\n0.682778 0.859721 0.264303 O\n0.990597 0.817625 0.518098 O\n0.544879 0.041302 0.742147 O\n0.555398 0.722851 0.403874 O\n0.110082 0.607527 0.981385 O\n0.256893 0.555802 0.850369 O\n0.955121 0.041302 0.242147 O\n0.944602 0.722851 0.903874 O\n0.550121 0.411094 0.706450 O\n0.490597 0.182375 0.981902 O\n0.695202 0.306660 0.372214 O\n0.469184 0.892489 0.639593 O\n0.804798 0.306660 0.872214 O\n0.754374 0.124923 0.810778 O\n0.743107 0.444198 0.149631 O\n0.886144 0.082290 0.679474 O\n0.361762 0.290323 0.150762 O\n0.034959 0.622752 0.428597 O\n0.082239 0.677647 0.231123 O\n0.255451 0.252878 0.994196 O\n0.113856 0.917710 0.320526 O\n0.076303 0.376143 0.890421 O\n0.041063 0.178812 0.320874 O\n0.195202 0.693340 0.127786 O\n0.317831 0.502971 0.057773 O\n0.025775 0.869625 0.977959 O\n0.245626 0.875077 0.189222 O\n0.826396 0.174396 0.104395 O\n0.458937 0.178812 0.820874 O\n0.817222 0.859721 0.764303 O\n0.755451 0.747122 0.505804 O\n",
"nsites": 156,
"nelements": 3,
"elements": [
"Cd",
"P",
"O"
],
"chemical_system": "Cd-O-P",
"density": 4.909408974334761,
"density_atomic": 0.07290680454908186,
"volume": 2139.717972346171,
"volume_molar": 8.260053087288735,
"formula_full": "Cd36 P24 O96",
"formula_reduced": "Cd3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -989.49604205,
"energy_per_atom": -6.342923346474359,
"energy_above_hull": null,
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"energy_uncorrected": -923.54404205,
"band_gap": 2.6444,
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"total_magnetization": 0.0055219,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:31.133000Z",
"spacegroup": 14
},
{
"id": "mp-1247681",
"created_at": "2022-09-04T14:40:22.485024Z",
"structure_string": "Ca32 Ti8 Mn24 O92\n1.0\n10.916153 -0.003079 -0.032141\n-0.004136 15.410424 -0.008786\n-0.031504 -0.006269 10.764671\nCa Ti Mn O\n32 8 24 92\ndirect\n0.009329 0.119754 0.504941 Ca\n0.011940 0.117485 0.999129 Ca\n0.019827 0.625680 0.496267 Ca\n0.022061 0.625538 0.995560 Ca\n0.528927 0.132012 0.504660 Ca\n0.536976 0.122659 0.973208 Ca\n0.526581 0.624567 0.498261 Ca\n0.522203 0.624474 0.993308 Ca\n0.491619 0.384596 0.997136 Ca\n0.481463 0.385107 0.506701 Ca\n0.488016 0.866544 0.995913 Ca\n0.483853 0.863702 0.513676 Ca\n0.967821 0.387506 0.001041 Ca\n0.974848 0.382857 0.504286 Ca\n0.973312 0.868647 0.005387 Ca\n0.968729 0.868018 0.504923 Ca\n0.231099 0.391007 0.252554 Ca\n0.229789 0.384158 0.739668 Ca\n0.228536 0.870511 0.244974 Ca\n0.232882 0.864439 0.751060 Ca\n0.729394 0.384310 0.244650 Ca\n0.724282 0.380184 0.747019 Ca\n0.730455 0.865654 0.246598 Ca\n0.724759 0.870555 0.744897 Ca\n0.242115 0.120594 0.264614 Ca\n0.276229 0.119661 0.736803 Ca\n0.274592 0.626455 0.255158 Ca\n0.272922 0.624410 0.758374 Ca\n0.774435 0.118350 0.252699 Ca\n0.767336 0.124761 0.752738 Ca\n0.770526 0.624728 0.254620 Ca\n0.771555 0.625677 0.754571 Ca\n0.995877 0.992966 0.249531 Ti\n0.989242 0.996248 0.757178 Ti\n0.251560 0.996560 0.996394 Ti\n0.232012 0.990803 0.512065 Ti\n0.257351 0.243708 0.966611 Ti\n0.244996 0.254376 0.498289 Ti\n0.987859 0.251596 0.266748 Ti\n0.988734 0.252569 0.749703 Ti\n0.999963 0.502942 0.249894 Mn\n0.001431 0.501655 0.750246 Mn\n0.506698 0.987649 0.243956 Mn\n0.501917 0.999027 0.748455 Mn\n0.499497 0.503890 0.250969 Mn\n0.500295 0.501582 0.749995 Mn\n0.249887 0.502186 0.004433 Mn\n0.251257 0.504470 0.500475 Mn\n0.747114 0.997431 0.998978 Mn\n0.744412 -0.000062 0.500571 Mn\n0.748660 0.502950 0.000370 Mn\n0.751216 0.500787 0.500497 Mn\n0.250665 0.748108 0.004027 Mn\n0.251223 0.747593 0.499659 Mn\n0.749462 0.250799 0.000425 Mn\n0.747852 0.251608 0.501807 Mn\n0.749953 0.748630 0.000634 Mn\n0.750173 0.748300 0.500196 Mn\n0.000723 0.747270 0.250754 Mn\n0.001267 0.748557 0.751084 Mn\n0.516006 0.255931 0.259427 Mn\n0.504302 0.251533 0.744490 Mn\n0.499628 0.747471 0.251524 Mn\n0.500419 0.747227 0.751407 Mn\n0.103155 0.264327 0.591337 O\n0.106499 0.771851 0.105688 O\n0.107271 0.773003 0.604478 O\n0.590290 0.259986 0.099714 O\n0.599660 0.270303 0.595337 O\n0.607674 0.772078 0.108660 O\n0.608169 0.765479 0.607509 O\n0.396919 0.210955 0.365129 O\n0.405032 0.229036 0.896448 O\n0.396068 0.725365 0.397137 O\n0.396372 0.731566 0.897609 O\n0.900784 0.231409 0.404285 O\n0.902223 0.233109 0.900242 O\n0.897454 0.730931 0.396255 O\n0.897704 0.730157 0.896591 O\n0.152145 0.244021 0.333647 O\n0.151533 0.230483 0.839191 O\n0.147607 0.730253 0.352116 O\n0.148539 0.731651 0.852995 O\n0.656357 0.223957 0.351511 O\n0.651244 0.230906 0.850161 O\n0.646213 0.728659 0.354220 O\n0.645314 0.729678 0.855604 O\n0.354129 0.264179 0.638098 O\n0.357752 0.773252 0.145843 O\n0.356204 0.768979 0.644044 O\n0.862358 0.271901 0.143641 O\n0.851913 0.272022 0.649962 O\n0.857731 0.770247 0.145275 O\n0.857457 0.771667 0.645964 O\n0.357306 0.484629 0.147130 O\n0.356343 0.481204 0.643375 O\n0.353103 0.999831 0.163243 O\n0.355500 0.983846 0.640850 O\n0.855957 0.481424 0.145798 O\n0.857588 0.477643 0.645855 O\n0.851708 0.980658 0.145844 O\n0.852913 0.979384 0.645831 O\n0.142910 0.009980 0.357755 O\n0.145805 0.025530 0.860604 O\n0.148150 0.520798 0.352117 O\n0.148933 0.515253 0.852838 O\n0.627492 0.029521 0.356632 O\n0.648370 0.019432 0.848730 O\n0.646590 0.519208 0.354028 O\n0.645377 0.520177 0.854428 O\n0.393993 0.022899 0.896086 O\n0.395611 0.523356 0.397464 O\n0.395740 0.513154 0.897307 O\n0.888807 0.019391 0.393585 O\n0.894349 0.015858 0.897567 O\n0.898921 0.518342 0.396881 O\n0.898023 0.518311 0.896683 O\n0.102613 0.483152 0.105156 O\n0.107800 0.478602 0.604716 O\n0.104833 0.984192 0.106111 O\n0.100227 0.977151 0.607144 O\n0.607182 0.481251 0.107625 O\n0.607622 0.481784 0.605633 O\n0.601698 0.985461 0.094205 O\n0.598324 0.980370 0.598673 O\n0.012497 0.377156 0.278418 O\n0.014454 0.375278 0.785185 O\n0.006501 0.872556 0.285497 O\n0.012405 0.874410 0.789767 O\n0.496885 0.377278 0.284671 O\n0.505638 0.375195 0.782464 O\n0.505862 0.872721 0.298571 O\n0.506136 0.874162 0.782716 O\n0.494095 0.125660 0.715550 O\n0.491792 0.626803 0.208710 O\n0.488871 0.623978 0.714658 O\n0.998490 0.129110 0.217288 O\n0.988550 0.124254 0.715734 O\n0.987934 0.625786 0.209927 O\n0.989741 0.624930 0.710780 O\n0.226729 0.148509 0.061650 O\n0.244653 0.119561 0.515158 O\n0.240743 0.628989 0.037813 O\n0.234936 0.625674 0.542990 O\n0.745784 0.124179 0.036950 O\n0.744081 0.126239 0.540498 O\n0.740567 0.626005 0.038055 O\n0.745410 0.623875 0.537729 O\n0.264600 0.375136 0.464164 O\n0.252685 0.356639 0.014811 O\n0.269096 0.876394 0.458490 O\n0.263703 0.880211 0.969888 O\n0.759105 0.374854 0.459249 O\n0.751623 0.375996 0.965992 O\n0.753789 0.875044 0.461797 O\n0.756244 0.874095 0.961942 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
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"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.086038962780285,
"density_atomic": 0.08614767382314413,
"volume": 1810.8440202373704,
"volume_molar": 6.9904856309447005,
"formula_full": "Ca32 Ti8 Mn24 O92",
"formula_reduced": "Ca8Ti2Mn6O23",
"formula_anonymous": "A2B6C8D23",
"energy": -1234.9712329600002,
"energy_per_atom": -7.916482262564104,
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"formation_energy": null,
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"total_magnetization": 80.0000019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.310000Z",
"spacegroup": 1
},
{
"id": "mp-1198893",
"created_at": "2022-09-04T14:41:08.322875Z",
"structure_string": "Cu4 H64 C24 S16 N24 O24\n1.0\n11.617736 0.000000 0.000000\n-1.344497 12.679804 0.000000\n-2.878838 -6.605640 12.420748\nCu H C S N O\n4 64 24 16 24 24\ndirect\n0.729099 0.284794 0.774316 Cu\n0.270901 0.715206 0.225684 Cu\n0.793387 0.217180 0.229944 Cu\n0.206613 0.782820 0.770056 Cu\n0.590652 0.153954 0.586148 H\n0.409348 0.846046 0.413852 H\n0.658005 0.279273 0.587319 H\n0.341995 0.720727 0.412681 H\n0.902607 0.283891 0.686019 H\n0.097393 0.716109 0.313981 H\n0.838139 0.142283 0.644898 H\n0.161861 0.857717 0.355102 H\n0.690192 0.353234 0.367923 H\n0.309808 0.646766 0.632077 H\n0.631077 0.206740 0.325966 H\n0.368923 0.793260 0.674034 H\n0.874312 0.262705 0.426997 H\n0.125688 0.737295 0.573003 H\n0.954802 0.360532 0.398143 H\n0.045198 0.639468 0.601857 H\n0.274210 0.504739 0.867504 H\n0.725790 0.495261 0.132496 H\n0.364017 0.414823 0.905361 H\n0.635983 0.585177 0.094639 H\n0.435591 0.552129 0.914266 H\n0.564409 0.447871 0.085734 H\n0.372294 0.322604 0.537717 H\n0.627706 0.677396 0.462283 H\n0.463186 0.227954 0.469561 H\n0.536814 0.772046 0.530439 H\n0.352258 0.170578 0.515983 H\n0.647742 0.829422 0.484017 H\n0.100494 0.125037 0.790016 H\n0.899506 0.874963 0.209984 H\n0.024328 0.104364 0.661037 H\n0.975672 0.895636 0.338963 H\n0.133726 0.239265 0.751734 H\n0.866274 0.760735 0.248266 H\n0.169577 0.381327 0.167626 H\n0.830423 0.618673 0.832374 H\n0.071676 0.462745 0.126730 H\n0.928324 0.537255 0.873270 H\n0.010582 0.322466 0.119095 H\n0.989418 0.677534 0.880905 H\n0.340453 0.141723 0.859198 H\n0.659547 0.858277 0.140802 H\n0.500174 0.200690 0.905393 H\n0.499826 0.799310 0.094607 H\n0.439947 0.055248 0.887526 H\n0.560053 0.944752 0.112474 H\n0.422829 0.373333 0.241040 H\n0.577171 0.626667 0.758960 H\n0.391950 0.252971 0.271713 H\n0.608050 0.747029 0.728287 H\n0.505102 0.384390 0.364945 H\n0.494898 0.615610 0.635055 H\n0.125471 0.148905 0.458153 H\n0.874529 0.851095 0.541847 H\n0.156769 0.308067 0.503058 H\n0.843231 0.691933 0.496942 H\n0.030462 0.238712 0.525130 H\n0.969538 0.761288 0.474870 H\n0.237357 0.977210 0.135004 H\n0.762643 0.022790 0.864996 H\n0.075909 0.941171 0.082474 H\n0.924091 0.058829 0.917526 H\n0.161561 0.079835 0.104801 H\n0.838439 0.920165 0.895199 H\n0.359605 0.474933 0.869452 C\n0.640395 0.525067 0.130548 C\n0.491863 0.354009 0.731803 C\n0.508137 0.645991 0.268197 C\n0.417805 0.250066 0.533445 C\n0.582195 0.749934 0.466555 C\n0.062677 0.170671 0.745674 C\n0.937323 0.829329 0.254326 C\n0.974601 0.284601 0.892768 C\n0.025399 0.715399 0.107232 C\n0.086101 0.373707 0.110893 C\n0.913899 0.626293 0.889107 C\n0.425782 0.145910 0.911516 C\n0.574218 0.854090 0.088484 C\n0.543246 0.216633 0.124845 C\n0.456754 0.783367 0.875155 C\n0.462619 0.322965 0.279558 C\n0.537381 0.677035 0.720442 C\n0.086132 0.226686 0.469462 C\n0.913868 0.773314 0.530538 C\n0.027567 0.142860 0.270936 C\n0.972433 0.857140 0.729064 C\n0.155548 0.013273 0.133449 C\n0.844452 0.986727 0.866551 C\n0.354612 0.397319 0.729517 S\n0.645388 0.602681 0.270483 S\n0.598063 0.392960 0.848107 S\n0.401937 0.607040 0.151893 S\n0.862396 0.346771 0.938099 S\n0.137604 0.653229 0.061901 S\n0.109298 0.296051 0.979747 S\n0.890702 0.703949 0.020253 S\n0.406604 0.212957 0.044992 S\n0.593396 0.787043 0.955008 S\n0.651517 0.154649 0.071380 S\n0.348483 0.845351 0.928620 S\n0.930769 0.120600 0.155071 S\n0.069231 0.879400 0.844929 S\n0.155090 0.082497 0.272325 S\n0.844910 0.917503 0.727675 S\n0.508406 0.288919 0.635177 N\n0.491594 0.711081 0.364823 N\n0.616026 0.246333 0.629126 N\n0.383974 0.753667 0.370874 N\n0.868295 0.226717 0.712646 N\n0.131705 0.773283 0.287354 N\n0.966432 0.223166 0.787468 N\n0.033568 0.776834 0.212532 N\n0.557923 0.011994 0.691452 N\n0.442077 0.988006 0.308548 N\n0.555568 0.271410 0.231044 N\n0.444432 0.728590 0.768956 N\n0.658671 0.267057 0.300337 N\n0.341329 0.732943 0.699663 N\n0.916652 0.271341 0.372604 N\n0.083348 0.728659 0.627396 N\n0.009064 0.206575 0.367035 N\n0.990936 0.793425 0.632965 N\n0.932004 0.505102 0.303056 N\n0.067996 0.494898 0.696944 N\n0.724636 0.512482 0.558518 N\n0.275364 0.487518 0.441482 N\n0.785267 0.072598 0.444079 N\n0.214733 0.927402 0.555921 N\n0.843059 0.417490 0.241527 O\n0.156941 0.582510 0.758473 O\n0.002141 0.505982 0.383046 O\n0.997859 0.494018 0.616954 O\n0.948677 0.592113 0.282333 O\n0.051323 0.407887 0.717667 O\n0.648469 0.096048 0.759554 O\n0.351531 0.903952 0.240446 O\n0.501122 0.015808 0.608669 O\n0.498878 0.984192 0.391331 O\n0.528022 0.925048 0.708741 O\n0.471978 0.074952 0.291259 O\n0.657567 0.427467 0.558932 O\n0.342433 0.572533 0.441068 O\n0.767832 0.610654 0.642170 O\n0.232168 0.389346 0.357830 O\n0.746551 0.497897 0.469784 O\n0.253449 0.502103 0.530216 O\n0.787970 0.185324 0.488319 O\n0.212030 0.814676 0.511681 O\n0.794933 0.021203 0.503211 O\n0.205067 0.978797 0.496789 O\n0.775099 0.015737 0.345190 O\n0.224901 0.984263 0.654810 O\n",
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"elements": [
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"H",
"C",
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"N",
"O"
],
"chemical_system": "C-Cu-H-N-O-S",
"density": 1.6700023174454215,
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"volume_molar": 7.0633072540563315,
"formula_full": "Cu4 H64 C24 S16 N24 O24",
"formula_reduced": "CuH16C6S4(NO)6",
"formula_anonymous": "AB4C6D6E6F16",
"energy": -897.7269769400002,
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"updated_at": "2021-11-28T01:35:08.750000Z",
"spacegroup": 2
},
{
"id": "mp-1247706",
"created_at": "2022-09-04T14:40:00.820442Z",
"structure_string": "Ca32 Mn32 O92\n1.0\n10.909971 -0.005931 -0.027367\n-0.008158 15.266997 -0.014364\n-0.026986 -0.010208 10.718201\nCa Mn O\n32 32 92\ndirect\n0.021277 0.123361 0.500817 Ca\n0.019615 0.117549 0.989594 Ca\n0.023008 0.625608 0.495303 Ca\n0.023413 0.626356 0.994454 Ca\n0.527291 0.129946 0.507525 Ca\n0.532488 0.122094 0.976804 Ca\n0.524224 0.624800 0.496174 Ca\n0.522800 0.625917 0.994142 Ca\n0.485976 0.383060 0.997035 Ca\n0.476968 0.381283 0.510196 Ca\n0.478803 0.870982 0.997490 Ca\n0.479153 0.866372 0.514019 Ca\n0.968572 0.382276 0.999583 Ca\n0.975607 0.376846 0.503574 Ca\n0.976280 0.873169 0.004705 Ca\n0.973626 0.873056 0.505429 Ca\n0.228849 0.390153 0.256618 Ca\n0.225306 0.378761 0.743339 Ca\n0.224679 0.872900 0.242758 Ca\n0.227457 0.874076 0.748162 Ca\n0.732143 0.381050 0.244508 Ca\n0.726447 0.377624 0.745329 Ca\n0.732744 0.868234 0.244512 Ca\n0.726986 0.873202 0.746302 Ca\n0.245584 0.119961 0.256836 Ca\n0.272704 0.122016 0.745220 Ca\n0.272275 0.626706 0.255859 Ca\n0.272715 0.625448 0.755620 Ca\n0.781220 0.120998 0.256418 Ca\n0.775345 0.123705 0.755410 Ca\n0.773201 0.625360 0.255427 Ca\n0.773198 0.625412 0.754630 Ca\n0.999494 0.997961 0.249176 Mn\n0.996676 0.997702 0.750746 Mn\n0.999302 0.501128 0.248826 Mn\n0.999830 0.500514 0.749493 Mn\n0.510112 0.986680 0.241399 Mn\n0.500700 0.998917 0.748723 Mn\n0.499591 0.503058 0.250511 Mn\n0.500305 0.501496 0.749554 Mn\n0.251457 0.001909 0.000676 Mn\n0.240135 0.995102 0.506318 Mn\n0.249625 0.501767 0.001938 Mn\n0.250128 0.501719 0.502212 Mn\n0.751786 0.000033 0.997684 Mn\n0.748610 0.000016 0.500532 Mn\n0.748794 0.501921 0.999867 Mn\n0.750479 0.499857 0.499492 Mn\n0.257487 0.246739 0.973572 Mn\n0.249859 0.250010 0.497162 Mn\n0.249905 0.750066 0.000466 Mn\n0.250144 0.750113 0.499557 Mn\n0.750736 0.249268 0.999129 Mn\n0.752763 0.248911 0.505306 Mn\n0.749669 0.749922 0.999655 Mn\n0.750312 0.749104 0.500272 Mn\n0.993554 0.250516 0.257668 Mn\n0.996957 0.249869 0.747672 Mn\n0.999862 0.749444 0.249729 Mn\n0.000247 0.749786 0.749713 Mn\n0.517170 0.256730 0.263648 Mn\n0.502899 0.251511 0.747130 Mn\n0.498937 0.748103 0.250927 Mn\n0.500266 0.748687 0.750899 Mn\n0.103628 0.268226 0.599037 O\n0.103823 0.770543 0.104174 O\n0.105336 0.771998 0.602730 O\n0.587157 0.260146 0.104709 O\n0.598368 0.268910 0.600027 O\n0.605124 0.772798 0.105371 O\n0.607463 0.767772 0.605882 O\n0.394397 0.212928 0.367648 O\n0.407315 0.231133 0.898945 O\n0.396249 0.727284 0.397716 O\n0.396493 0.730129 0.896444 O\n0.893091 0.228097 0.405284 O\n0.896478 0.229966 0.900804 O\n0.895663 0.729865 0.397133 O\n0.895571 0.729399 0.896724 O\n0.150916 0.237951 0.340179 O\n0.136160 0.227673 0.854340 O\n0.146130 0.730289 0.352271 O\n0.146109 0.729875 0.852763 O\n0.651822 0.221538 0.355327 O\n0.648237 0.228407 0.852423 O\n0.646792 0.729113 0.353070 O\n0.645881 0.729182 0.854392 O\n0.352987 0.268985 0.645429 O\n0.355660 0.771943 0.146775 O\n0.354751 0.770952 0.646507 O\n0.858827 0.273512 0.143425 O\n0.849733 0.272118 0.649243 O\n0.855237 0.769849 0.146297 O\n0.854937 0.771094 0.646059 O\n0.356982 0.480669 0.144809 O\n0.354799 0.479456 0.646669 O\n0.356014 0.996620 0.163833 O\n0.357820 0.979737 0.639950 O\n0.854868 0.479755 0.145467 O\n0.854656 0.479061 0.646018 O\n0.852579 0.980604 0.149444 O\n0.849353 0.978599 0.647572 O\n0.143829 0.015092 0.356292 O\n0.146491 0.023855 0.857139 O\n0.147353 0.519378 0.352185 O\n0.147727 0.517666 0.852973 O\n0.625955 0.030219 0.355553 O\n0.646879 0.021396 0.850781 O\n0.646652 0.519503 0.352208 O\n0.645923 0.520583 0.853421 O\n0.394443 0.021073 0.896149 O\n0.395077 0.521202 0.396844 O\n0.396393 0.517062 0.897359 O\n0.892361 0.022659 0.394899 O\n0.893464 0.019133 0.896197 O\n0.897239 0.518505 0.396738 O\n0.896804 0.518786 0.898393 O\n0.104174 0.478435 0.104262 O\n0.105185 0.478721 0.603747 O\n0.105107 0.981015 0.104677 O\n0.096669 0.979240 0.609622 O\n0.606844 0.479927 0.105665 O\n0.605866 0.480574 0.603356 O\n0.604403 0.985162 0.094430 O\n0.600147 0.980881 0.598984 O\n0.014599 0.375275 0.281657 O\n0.011018 0.375402 0.787833 O\n0.009626 0.874595 0.290232 O\n0.010323 0.874227 0.791514 O\n0.497895 0.377806 0.286009 O\n0.509995 0.375620 0.785052 O\n0.507629 0.871612 0.299232 O\n0.510708 0.874697 0.786655 O\n0.488988 0.125275 0.716967 O\n0.488959 0.626547 0.208537 O\n0.488758 0.624708 0.711140 O\n0.000308 0.126811 0.208635 O\n0.988124 0.124461 0.711783 O\n0.989156 0.624767 0.209622 O\n0.989397 0.624964 0.710514 O\n0.241647 0.137373 0.047554 O\n0.248611 0.122334 0.527046 O\n0.239441 0.624100 0.039823 O\n0.238525 0.625485 0.540226 O\n0.740752 0.125680 0.041915 O\n0.739876 0.124492 0.543928 O\n0.739028 0.625527 0.040146 O\n0.740252 0.624753 0.539277 O\n0.265368 0.374424 0.463872 O\n0.257712 0.367061 0.988125 O\n0.266901 0.875772 0.457328 O\n0.263113 0.877536 0.966211 O\n0.757489 0.374295 0.459347 O\n0.753173 0.374892 0.962240 O\n0.758101 0.876188 0.458064 O\n0.759615 0.875072 0.961195 O\n",
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"elements": [
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"Mn",
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"chemical_system": "Ca-Mn-O",
"density": 4.197265474758913,
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"formula_full": "Ca32 Mn32 O92",
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"updated_at": "2021-11-28T01:35:06.189000Z",
"spacegroup": 1
},
{
"id": "mp-680184",
"created_at": "2022-09-04T14:44:16.095446Z",
"structure_string": "Ta52 Se104\n1.0\n12.572450 -0.000001 0.000000\n-6.286224 10.888061 0.000000\n0.000000 0.000000 27.353532\nTa Se\n52 104\ndirect\n0.460744 0.845083 0.250000 Ta\n0.715285 0.784548 0.999964 Ta\n0.847302 0.361079 0.999371 Ta\n0.153189 0.614608 0.750000 Ta\n0.152698 0.638921 0.499372 Ta\n0.921488 0.690148 0.750000 Ta\n0.784548 0.069263 0.499964 Ta\n0.638921 0.486223 0.999371 Ta\n0.152698 0.638921 0.000629 Ta\n0.361079 0.513777 0.000629 Ta\n0.930737 0.715285 0.499964 Ta\n0.845083 0.384339 0.750000 Ta\n0.076366 0.309174 0.750000 Ta\n0.930737 0.715285 0.000036 Ta\n0.486223 0.847302 0.499372 Ta\n0.615661 0.460744 0.750000 Ta\n0.215452 0.930737 0.999964 Ta\n0.638921 0.486223 0.500629 Ta\n0.231341 0.921488 0.250000 Ta\n0.539256 0.154917 0.750000 Ta\n0.069263 0.284715 0.999964 Ta\n0.784548 0.069263 0.000036 Ta\n0.309174 0.232808 0.250000 Ta\n0.923634 0.690826 0.250000 Ta\n0.215452 0.930737 0.500036 Ta\n0.767192 0.076366 0.250000 Ta\n0.000000 0.000000 0.500000 Ta\n0.232808 0.923634 0.750000 Ta\n0.846811 0.385392 0.250000 Ta\n0.847302 0.361079 0.500629 Ta\n0.385392 0.538581 0.750000 Ta\n0.000000 0.000000 0.250000 Ta\n0.768659 0.078512 0.750000 Ta\n0.154917 0.615661 0.250000 Ta\n0.538581 0.153189 0.250000 Ta\n0.284715 0.215452 0.000036 Ta\n0.384339 0.539256 0.250000 Ta\n0.614608 0.461419 0.250000 Ta\n0.513777 0.152698 0.500629 Ta\n0.000000 0.000000 0.750000 Ta\n0.069263 0.284715 0.500036 Ta\n0.513777 0.152698 0.999371 Ta\n0.078512 0.309852 0.250000 Ta\n0.361079 0.513777 0.499372 Ta\n0.309852 0.231341 0.750000 Ta\n0.715285 0.784548 0.500036 Ta\n0.284715 0.215452 0.499964 Ta\n0.000000 0.000000 0.000000 Ta\n0.461419 0.846811 0.750000 Ta\n0.486223 0.847302 0.000629 Ta\n0.690148 0.768659 0.250000 Ta\n0.690826 0.767192 0.750000 Ta\n0.196245 0.485122 0.441814 Se\n0.876062 0.825549 0.934155 Se\n0.281588 0.794384 0.688652 Se\n0.711123 0.196245 0.558186 Se\n0.102585 0.743119 0.311364 Se\n0.803755 0.514878 0.941814 Se\n0.589073 0.025366 0.811278 Se\n0.563707 0.589073 0.188722 Se\n0.196245 0.485122 0.058186 Se\n0.564135 0.593348 0.556912 Se\n0.974634 0.563707 0.688722 Se\n0.333333 0.666667 0.311703 Se\n0.333333 0.666667 0.557240 Se\n0.949488 0.123938 0.934155 Se\n0.563707 0.589073 0.311278 Se\n0.718412 0.205616 0.311348 Se\n0.174451 0.050512 0.565845 Se\n0.050932 0.870715 0.810729 Se\n0.050512 0.876062 0.434155 Se\n0.180217 0.050932 0.189271 Se\n0.123938 0.174451 0.065845 Se\n0.406652 0.970787 0.556912 Se\n0.666667 0.333333 0.688297 Se\n0.666667 0.333333 0.811703 Se\n0.029213 0.435865 0.943088 Se\n0.593348 0.029213 0.443088 Se\n0.487205 0.281588 0.188652 Se\n0.205616 0.487205 0.688652 Se\n0.485122 0.288877 0.941814 Se\n0.050932 0.870715 0.689271 Se\n0.174451 0.050512 0.934155 Se\n0.436293 0.410927 0.811278 Se\n0.025366 0.436293 0.311278 Se\n0.333333 0.666667 0.942760 Se\n0.897415 0.256881 0.688636 Se\n0.281588 0.794384 0.811348 Se\n0.974634 0.563707 0.811278 Se\n0.564135 0.593348 0.943088 Se\n0.025366 0.436293 0.188722 Se\n0.640534 0.897415 0.188636 Se\n0.589073 0.025366 0.688722 Se\n0.803755 0.514878 0.558186 Se\n0.718412 0.205616 0.188652 Se\n0.870715 0.819783 0.310729 Se\n0.876062 0.825549 0.565845 Se\n0.514878 0.711123 0.441814 Se\n0.794384 0.512795 0.311348 Se\n0.749802 0.647524 0.435806 Se\n0.406652 0.970787 0.943088 Se\n0.593348 0.029213 0.056912 Se\n0.819783 0.949068 0.689271 Se\n0.123938 0.174451 0.434155 Se\n0.512795 0.718412 0.811348 Se\n0.666667 0.333333 0.442760 Se\n0.485122 0.288877 0.558186 Se\n0.512795 0.718412 0.688652 Se\n0.435865 0.406652 0.056912 Se\n0.794384 0.512795 0.188652 Se\n0.359466 0.102585 0.688636 Se\n0.250198 0.352476 0.564194 Se\n0.050512 0.876062 0.065845 Se\n0.102585 0.743119 0.188636 Se\n0.102278 0.749802 0.935806 Se\n0.647524 0.897722 0.935806 Se\n0.205616 0.487205 0.811348 Se\n0.970787 0.564135 0.443088 Se\n0.029213 0.435865 0.556912 Se\n0.487205 0.281588 0.311348 Se\n0.897415 0.256881 0.811364 Se\n0.970787 0.564135 0.056912 Se\n0.825549 0.949488 0.065845 Se\n0.825549 0.949488 0.434155 Se\n0.436293 0.410927 0.688722 Se\n0.129285 0.180217 0.689271 Se\n0.352476 0.102278 0.435806 Se\n0.743119 0.640534 0.811364 Se\n0.180217 0.050932 0.310729 Se\n0.819783 0.949068 0.810729 Se\n0.897722 0.250198 0.064194 Se\n0.129285 0.180217 0.810729 Se\n0.514878 0.711123 0.058186 Se\n0.333333 0.666667 0.188297 Se\n0.256881 0.359466 0.311364 Se\n0.743119 0.640534 0.688636 Se\n0.711123 0.196245 0.941814 Se\n0.640534 0.897415 0.311364 Se\n0.666667 0.333333 0.057240 Se\n0.949488 0.123938 0.565845 Se\n0.949068 0.129285 0.310729 Se\n0.410927 0.974634 0.188722 Se\n0.647524 0.897722 0.564194 Se\n0.102278 0.749802 0.564194 Se\n0.250198 0.352476 0.935806 Se\n0.897722 0.250198 0.435806 Se\n0.359466 0.102585 0.811364 Se\n0.410927 0.974634 0.311278 Se\n0.288877 0.803755 0.058186 Se\n0.870715 0.819783 0.189271 Se\n0.749802 0.647524 0.064194 Se\n0.435865 0.406652 0.443088 Se\n0.949068 0.129285 0.189271 Se\n0.352476 0.102278 0.064194 Se\n0.288877 0.803755 0.441814 Se\n0.256881 0.359466 0.188636 Se\n",
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],
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"formula_full": "Ta52 Se104",
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"updated_at": "2021-11-28T01:36:26.746000Z",
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{
"id": "mp-1247619",
"created_at": "2022-09-04T14:40:05.675607Z",
"structure_string": "Ca32 Mn24 Al8 O92\n1.0\n10.782240 -0.007032 -0.031843\n-0.009700 15.094284 0.016490\n-0.031176 0.011651 10.678460\nCa Mn Al O\n32 24 8 92\ndirect\n0.020902 0.122781 0.496873 Ca\n0.018440 0.120924 0.996877 Ca\n0.022352 0.624480 0.495418 Ca\n0.025414 0.623606 0.996399 Ca\n0.513599 0.131083 0.502292 Ca\n0.525706 0.124875 0.979167 Ca\n0.524071 0.624127 0.499314 Ca\n0.516225 0.621931 0.994730 Ca\n0.486361 0.375373 0.998220 Ca\n0.477237 0.380510 0.510208 Ca\n0.484071 0.871975 0.990921 Ca\n0.479525 0.871291 0.512087 Ca\n0.975325 0.380705 0.003922 Ca\n0.981449 0.374692 0.501109 Ca\n0.979024 0.876382 0.008279 Ca\n0.975512 0.876564 0.503639 Ca\n0.233401 0.382761 0.252601 Ca\n0.228659 0.373513 0.736105 Ca\n0.228121 0.878146 0.245621 Ca\n0.234687 0.876595 0.751222 Ca\n0.735968 0.380310 0.246556 Ca\n0.728082 0.375940 0.747837 Ca\n0.738355 0.868022 0.244411 Ca\n0.723550 0.874750 0.744908 Ca\n0.244055 0.122744 0.260431 Ca\n0.272450 0.123180 0.734252 Ca\n0.272197 0.625092 0.251664 Ca\n0.268589 0.622224 0.757641 Ca\n0.773037 0.122060 0.256518 Ca\n0.767752 0.123474 0.755560 Ca\n0.774233 0.623728 0.255263 Ca\n0.773673 0.624741 0.754459 Ca\n-0.000104 0.001435 0.250857 Mn\n0.997629 0.999092 0.751943 Mn\n0.002432 0.499097 0.247508 Mn\n0.003284 0.498930 0.750855 Mn\n0.499222 0.501253 0.250789 Mn\n0.498623 0.499937 0.752541 Mn\n0.254682 0.007162 0.003045 Mn\n0.251232 0.499995 0.499862 Mn\n0.749143 0.998540 0.995990 Mn\n0.742463 0.000854 0.501512 Mn\n0.748856 0.501077 0.000639 Mn\n0.752066 0.499467 0.500796 Mn\n0.250601 0.749428 0.003998 Mn\n0.250761 0.751734 0.499273 Mn\n0.752793 0.247764 0.001371 Mn\n0.751896 0.249068 0.502436 Mn\n0.750041 0.748777 0.999151 Mn\n0.750604 0.749696 0.500304 Mn\n0.999039 0.248977 0.743863 Mn\n0.001813 0.749546 0.250103 Mn\n0.001612 0.750764 0.750490 Mn\n0.500629 0.248797 0.743625 Mn\n0.501105 0.749231 0.252171 Mn\n0.498612 0.749597 0.750732 Mn\n0.514664 0.981721 0.234015 Al\n0.497016 0.999501 0.744830 Al\n0.233528 0.995766 0.514452 Al\n0.250494 0.495969 0.003859 Al\n0.254949 0.245641 0.962253 Al\n0.247131 0.247017 0.489651 Al\n0.987303 0.249615 0.270167 Al\n0.520754 0.262110 0.268164 Al\n0.105134 0.263751 0.601807 O\n0.105853 0.770827 0.104260 O\n0.104661 0.773064 0.602645 O\n0.576952 0.251962 0.111560 O\n0.602630 0.270302 0.598469 O\n0.606785 0.772483 0.105158 O\n0.604934 0.766943 0.603896 O\n0.394209 0.217065 0.349131 O\n0.398586 0.233663 0.886414 O\n0.396864 0.727693 0.397693 O\n0.397036 0.732992 0.898728 O\n0.894581 0.230355 0.406139 O\n0.898392 0.231391 0.902693 O\n0.896371 0.730886 0.396579 O\n0.896312 0.727643 0.896085 O\n0.141484 0.240525 0.346858 O\n0.140158 0.228496 0.847106 O\n0.147398 0.730269 0.352584 O\n0.148745 0.732636 0.853506 O\n0.653716 0.230646 0.355511 O\n0.648051 0.230258 0.854435 O\n0.647798 0.727490 0.353605 O\n0.645031 0.729664 0.853624 O\n0.359743 0.263611 0.632062 O\n0.355755 0.772770 0.148298 O\n0.353120 0.770173 0.646865 O\n0.863535 0.269246 0.144909 O\n0.850478 0.270812 0.650480 O\n0.857118 0.768001 0.143890 O\n0.855241 0.772410 0.646601 O\n0.357115 0.484514 0.145845 O\n0.354735 0.479563 0.646452 O\n0.364424 0.004913 0.171698 O\n0.359408 0.986508 0.633479 O\n0.855334 0.481720 0.144952 O\n0.855785 0.479108 0.647329 O\n0.854297 0.980430 0.146185 O\n0.851239 0.977180 0.645664 O\n0.140105 0.013078 0.362964 O\n0.146353 0.027851 0.859713 O\n0.148179 0.518309 0.352557 O\n0.147558 0.510569 0.857380 O\n0.607391 0.033231 0.353109 O\n0.643401 0.016144 0.853749 O\n0.647268 0.519888 0.353723 O\n0.645104 0.520612 0.854761 O\n0.391872 0.021145 0.894766 O\n0.395992 0.522018 0.397496 O\n0.392403 0.509194 0.897100 O\n0.886298 0.022996 0.392711 O\n0.895144 0.019708 0.897157 O\n0.898176 0.517148 0.395928 O\n0.896248 0.517943 0.897965 O\n0.106127 0.485206 0.104662 O\n0.105369 0.478444 0.603502 O\n0.108659 0.984706 0.107992 O\n0.100938 0.981825 0.613558 O\n0.605668 0.478030 0.106297 O\n0.605780 0.482286 0.604618 O\n0.605998 0.981615 0.097927 O\n0.604175 0.981224 0.603706 O\n0.012583 0.372664 0.272977 O\n0.011121 0.373371 0.788309 O\n0.006400 0.875148 0.287436 O\n0.013032 0.875981 0.794398 O\n0.501568 0.377629 0.288126 O\n0.510054 0.374517 0.783844 O\n0.509830 0.872384 0.293238 O\n0.504062 0.875084 0.778862 O\n0.496580 0.124784 0.717930 O\n0.491344 0.625802 0.209251 O\n0.486339 0.624450 0.715016 O\n0.998497 0.129664 0.215867 O\n0.983628 0.124074 0.709230 O\n0.992165 0.625123 0.211947 O\n0.993702 0.625004 0.712027 O\n0.240041 0.146556 0.050523 O\n0.253341 0.120666 0.511127 O\n0.245512 0.626019 0.032926 O\n0.238765 0.625286 0.540896 O\n0.741148 0.123924 0.040061 O\n0.735164 0.124823 0.542207 O\n0.736769 0.624740 0.040244 O\n0.744623 0.625014 0.539789 O\n0.260677 0.373183 0.466325 O\n0.251313 0.357257 0.010198 O\n0.263822 0.879107 0.460884 O\n0.264509 0.882267 0.970950 O\n0.761458 0.374764 0.460700 O\n0.750855 0.373997 0.966739 O\n0.754804 0.876374 0.458474 O\n0.761404 0.873919 0.959099 O\n",
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"nelements": 4,
"elements": [
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"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 4.097885543787144,
"density_atomic": 0.0897633193875844,
"volume": 1737.9036455460794,
"volume_molar": 6.708910500510024,
"formula_full": "Ca32 Mn24 Al8 O92",
"formula_reduced": "Ca8Mn6Al2O23",
"formula_anonymous": "A2B6C8D23",
"energy": -1186.94329162,
"energy_per_atom": -7.608610843717949,
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"total_magnetization": 72.0000194,
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"updated_at": "2021-11-28T01:34:48.098000Z",
"spacegroup": 1
},
{
"id": "mp-1203858",
"created_at": "2022-09-04T14:46:09.329997Z",
"structure_string": "Rb16 Mo66 S74\n1.0\n-4.707430 -8.147680 -0.002603\n4.702383 -8.144766 0.000000\n0.011435 -5.423243 46.162642\nRb Mo S\n16 66 74\ndirect\n0.593302 0.593221 0.220249 Rb\n0.093302 0.093228 0.720249 Rb\n0.406698 0.406779 0.779751 Rb\n0.906698 0.906772 0.279751 Rb\n0.626313 0.626357 0.120969 Rb\n0.126313 0.126361 0.620969 Rb\n0.373687 0.373643 0.879031 Rb\n0.873687 0.873639 0.379031 Rb\n0.659407 0.659429 0.021740 Rb\n0.159407 0.159424 0.521740 Rb\n0.340593 0.340571 0.978260 Rb\n0.840593 0.840576 0.478260 Rb\n0.694809 0.694804 0.915558 Rb\n0.194809 0.194829 0.415558 Rb\n0.305191 0.305196 0.084442 Rb\n0.805191 0.805171 0.584442 Rb\n0.241119 0.394050 0.299799 Mo\n0.394370 0.064786 0.299825 Mo\n0.064922 0.240946 0.299864 Mo\n0.741120 0.565031 0.799799 Mo\n0.564922 0.894269 0.799864 Mo\n0.894370 0.741020 0.799825 Mo\n0.758880 0.605950 0.700201 Mo\n0.605630 0.935214 0.700175 Mo\n0.935078 0.759054 0.700136 Mo\n0.258881 0.434969 0.200201 Mo\n0.435078 0.105731 0.200136 Mo\n0.105630 0.258980 0.200175 Mo\n0.916228 0.583879 0.750041 Mo\n0.583772 0.750148 0.749959 Mo\n0.750000 0.916402 0.750000 Mo\n0.416228 0.249852 0.250041 Mo\n0.250000 0.083598 0.250000 Mo\n0.083772 0.416121 0.249959 Mo\n0.406717 0.730313 0.330418 Mo\n0.730247 0.532743 0.330419 Mo\n0.532657 0.406750 0.330440 Mo\n0.906717 0.032553 0.830418 Mo\n0.032657 0.230153 0.830440 Mo\n0.230247 0.906591 0.830419 Mo\n0.593283 0.269687 0.669582 Mo\n0.269753 0.467257 0.669581 Mo\n0.467343 0.593250 0.669560 Mo\n0.093283 0.967447 0.169582 Mo\n0.967343 0.769847 0.169560 Mo\n0.769753 0.093409 0.169581 Mo\n0.366298 0.559084 0.379656 Mo\n0.559117 0.695092 0.379673 Mo\n0.695005 0.366254 0.379673 Mo\n0.866298 0.194962 0.879656 Mo\n0.195005 0.059068 0.879673 Mo\n0.059117 0.866119 0.879673 Mo\n0.633702 0.440916 0.620344 Mo\n0.440883 0.304908 0.620327 Mo\n0.304995 0.633746 0.620327 Mo\n0.133702 0.805038 0.120344 Mo\n0.804995 0.940932 0.120327 Mo\n0.940883 0.133881 0.120327 Mo\n0.371283 0.698160 0.427431 Mo\n0.698093 0.503247 0.427446 Mo\n0.503193 0.371184 0.427428 Mo\n0.871283 0.003126 0.927431 Mo\n0.003193 0.198195 0.927428 Mo\n0.198093 0.871214 0.927446 Mo\n0.628717 0.301840 0.572569 Mo\n0.301907 0.496753 0.572554 Mo\n0.496807 0.628816 0.572572 Mo\n0.128717 0.996874 0.072569 Mo\n0.996807 0.801805 0.072572 Mo\n0.801907 0.128786 0.072554 Mo\n0.334210 0.529222 0.476140 Mo\n0.529280 0.660461 0.476149 Mo\n0.660382 0.334147 0.476155 Mo\n0.834210 0.160428 0.976140 Mo\n0.160382 0.029316 0.976155 Mo\n0.029280 0.834110 0.976149 Mo\n0.665790 0.470778 0.523860 Mo\n0.470720 0.339539 0.523851 Mo\n0.339618 0.665853 0.523845 Mo\n0.165790 0.839572 0.023860 Mo\n0.839618 0.970684 0.023845 Mo\n0.970720 0.165890 0.023851 Mo\n0.943205 0.542587 0.294957 S\n0.542750 0.219086 0.294980 S\n0.219241 0.943154 0.294965 S\n0.443205 0.719251 0.794957 S\n0.719241 0.042640 0.794965 S\n0.042750 0.443183 0.794980 S\n0.056795 0.457413 0.705043 S\n0.457250 0.780914 0.705020 S\n0.780759 0.056846 0.705035 S\n0.556795 0.280749 0.205043 S\n0.280759 0.957360 0.205035 S\n0.957250 0.556817 0.205020 S\n0.446660 0.053589 0.749954 S\n0.053340 0.750203 0.750046 S\n0.750000 0.446653 0.750000 S\n0.946660 0.249797 0.249954 S\n0.250000 0.553347 0.250000 S\n0.553340 0.946411 0.250046 S\n0.230427 0.596834 0.334123 S\n0.596774 0.838720 0.334139 S\n0.838598 0.230493 0.334160 S\n0.730427 0.338616 0.834123 S\n0.338598 0.096749 0.834160 S\n0.096774 0.730368 0.834139 S\n0.769573 0.403166 0.665877 S\n0.403226 0.161280 0.665861 S\n0.161402 0.769507 0.665840 S\n0.269573 0.661384 0.165877 S\n0.661402 0.903251 0.165840 S\n0.903226 0.269632 0.165861 S\n0.255059 0.860534 0.379125 S\n0.860445 0.505468 0.379160 S\n0.505418 0.254900 0.379134 S\n0.755059 0.005282 0.879125 S\n0.005418 0.360547 0.879134 S\n0.360445 0.754928 0.879160 S\n0.744941 0.139466 0.620875 S\n0.139555 0.494532 0.620840 S\n0.494582 0.745100 0.620866 S\n0.244941 0.994718 0.120875 S\n0.994582 0.639453 0.120866 S\n0.639555 0.245072 0.120840 S\n0.198390 0.564985 0.428016 S\n0.565047 0.808752 0.428035 S\n0.808539 0.198262 0.428044 S\n0.698390 0.308609 0.928016 S\n0.308539 0.065155 0.928044 S\n0.065047 0.698167 0.928035 S\n0.801610 0.435015 0.571984 S\n0.434953 0.191248 0.571965 S\n0.191461 0.801738 0.571956 S\n0.301610 0.691391 0.071984 S\n0.691461 0.934845 0.071956 S\n0.934953 0.301833 0.071965 S\n0.224309 0.833927 0.475756 S\n0.833798 0.466143 0.475792 S\n0.466083 0.224112 0.475769 S\n0.724309 0.966007 0.975756 S\n0.966083 0.334036 0.975769 S\n0.333798 0.724267 0.975792 S\n0.775691 0.166073 0.524244 S\n0.166202 0.533857 0.524208 S\n0.533917 0.775888 0.524231 S\n0.275691 0.033993 0.024244 S\n0.033917 0.665964 0.024231 S\n0.666202 0.275733 0.024208 S\n0.220361 0.219907 0.339822 S\n0.720361 0.719910 0.839822 S\n0.779639 0.780093 0.660178 S\n0.279639 0.280090 0.160178 S\n0.569925 0.569913 0.290290 S\n0.069925 0.069872 0.790290 S\n0.430075 0.430087 0.709710 S\n0.930075 0.930128 0.209710 S\n",
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"elements": [
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"Mo",
"S"
],
"chemical_system": "Mo-Rb-S",
"density": 4.726538838339524,
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"volume": 3538.637044850883,
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"formula_full": "Rb16 Mo66 S74",
"formula_reduced": "Rb8Mo33S37",
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"updated_at": "2021-11-28T01:37:23.158000Z",
"spacegroup": 167
},
{
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"elements": [
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],
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"formula_full": "Fe4 H96 C32 N8 Cl16",
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"updated_at": "2021-11-28T01:38:22.192000Z",
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},
{
"id": "mp-1203506",
"created_at": "2022-09-04T14:44:20.221131Z",
"structure_string": "Mg8 H72 Se8 O68\n1.0\n20.184332 0.000000 0.000000\n0.000000 7.287589 0.000000\n0.000000 2.284481 10.293795\nMg H Se O\n8 72 8 68\ndirect\n0.350314 0.738535 0.476861 Mg\n0.850314 0.761465 0.523139 Mg\n0.649686 0.261465 0.523139 Mg\n0.149686 0.238535 0.476861 Mg\n0.379248 0.755796 0.983911 Mg\n0.879248 0.744204 0.016089 Mg\n0.620752 0.244204 0.016089 Mg\n0.120752 0.255796 0.983911 Mg\n0.405567 0.044199 0.553428 H\n0.905567 0.455801 0.446572 H\n0.594433 0.955801 0.446572 H\n0.094433 0.544199 0.553428 H\n0.309944 0.443824 0.096191 H\n0.809944 0.056176 0.903809 H\n0.690056 0.556176 0.903809 H\n0.190056 0.943824 0.096191 H\n0.305612 0.071970 0.871890 H\n0.805612 0.428030 0.128110 H\n0.694388 0.928030 0.128110 H\n0.194388 0.571970 0.871890 H\n0.264661 0.889082 0.865992 H\n0.764661 0.610918 0.134008 H\n0.735339 0.110918 0.134008 H\n0.235339 0.389082 0.865992 H\n0.555428 0.937245 0.149870 H\n0.055428 0.562755 0.850130 H\n0.444572 0.062755 0.850130 H\n0.944572 0.437245 0.149870 H\n0.495033 0.612253 0.106497 H\n0.995033 0.887747 0.893503 H\n0.504967 0.387747 0.893503 H\n0.004967 0.112253 0.106497 H\n0.426812 0.354755 0.481718 H\n0.926812 0.145245 0.518282 H\n0.573188 0.645245 0.518282 H\n0.073188 0.854755 0.481718 H\n0.448942 0.230634 0.383004 H\n0.948942 0.269366 0.616996 H\n0.551058 0.769366 0.616996 H\n0.051058 0.730634 0.383004 H\n0.442999 0.443401 0.125445 H\n0.942999 0.056599 0.874555 H\n0.557001 0.556599 0.874555 H\n0.057001 0.943401 0.125445 H\n0.266544 0.519255 0.367977 H\n0.766544 0.980745 0.632023 H\n0.733456 0.480745 0.632023 H\n0.233456 0.019255 0.367977 H\n0.320955 0.584385 0.264713 H\n0.820955 0.915615 0.735287 H\n0.679045 0.415615 0.735287 H\n0.179045 0.084385 0.264713 H\n0.262636 0.622523 0.091066 H\n0.762636 0.877477 0.908934 H\n0.737364 0.377477 0.908934 H\n0.237364 0.122523 0.091066 H\n0.482232 0.747444 0.423853 H\n0.982232 0.752556 0.576147 H\n0.517768 0.252556 0.576147 H\n0.017768 0.247444 0.423853 H\n0.238285 0.768750 0.639257 H\n0.738285 0.731250 0.360743 H\n0.761715 0.231250 0.360743 H\n0.261715 0.268750 0.639257 H\n0.389916 0.885370 0.680867 H\n0.889916 0.614630 0.319133 H\n0.610084 0.114630 0.319133 H\n0.110084 0.385370 0.680867 H\n0.219032 0.649457 0.539345 H\n0.719032 0.850543 0.460655 H\n0.780968 0.350543 0.460655 H\n0.280968 0.149457 0.539345 H\n0.442554 0.763550 0.287670 H\n0.942554 0.736450 0.712330 H\n0.557446 0.236450 0.712330 H\n0.057446 0.263550 0.287670 H\n0.508479 0.113358 0.159383 H\n0.008479 0.386642 0.840617 H\n0.491521 0.886642 0.840617 H\n0.991521 0.613358 0.159383 H\n0.366366 0.078154 0.197282 Se\n0.866366 0.421846 0.802718 Se\n0.633634 0.921846 0.802718 Se\n0.133634 0.578154 0.197282 Se\n0.372131 0.432019 0.765911 Se\n0.872131 0.067981 0.234089 Se\n0.627869 0.567981 0.234089 Se\n0.127869 0.932019 0.765911 Se\n0.313953 0.214040 0.095638 O\n0.813953 0.285960 0.904362 O\n0.686047 0.785960 0.904362 O\n0.186047 0.714040 0.095638 O\n0.389733 0.507466 0.608163 O\n0.889733 0.992534 0.391837 O\n0.610267 0.492534 0.391837 O\n0.110267 0.007466 0.608163 O\n0.433103 0.206053 0.221289 O\n0.933103 0.293947 0.778711 O\n0.566897 0.793947 0.778711 O\n0.066897 0.706053 0.221289 O\n0.326973 0.993303 0.338163 O\n0.826973 0.506697 0.661837 O\n0.673027 0.006697 0.661837 O\n0.173027 0.493303 0.338163 O\n0.301309 0.305055 0.779797 O\n0.801309 0.194945 0.220203 O\n0.698691 0.694945 0.220203 O\n0.198691 0.805055 0.779797 O\n0.554131 0.076326 0.141885 O\n0.054131 0.423674 0.858115 O\n0.445869 0.923674 0.858115 O\n0.945869 0.576326 0.141885 O\n0.433697 0.295946 0.840020 O\n0.933698 0.204054 0.159980 O\n0.566303 0.704054 0.159980 O\n0.066303 0.795946 0.840020 O\n0.395028 0.899077 0.137498 O\n0.895028 0.600923 0.862502 O\n0.604972 0.100923 0.862502 O\n0.104972 0.399077 0.137498 O\n0.377333 0.931788 0.589772 O\n0.877333 0.568212 0.410228 O\n0.622667 0.068212 0.410228 O\n0.122667 0.431788 0.589772 O\n0.309838 0.579810 0.100307 O\n0.809838 0.920190 0.899693 O\n0.690162 0.420190 0.899693 O\n0.190162 0.079810 0.100307 O\n0.361084 0.618688 0.830140 O\n0.861084 0.881312 0.169860 O\n0.638916 0.381312 0.169860 O\n0.138916 0.118688 0.830140 O\n0.302128 0.935461 0.911046 O\n0.802128 0.564539 0.088954 O\n0.697872 0.064539 0.088954 O\n0.197872 0.435461 0.911046 O\n0.450253 0.575907 0.081240 O\n0.950253 0.924093 0.918760 O\n0.549747 0.424093 0.918760 O\n0.049747 0.075907 0.081240 O\n0.312336 0.566286 0.359625 O\n0.812336 0.933714 0.640375 O\n0.687664 0.433714 0.640375 O\n0.187664 0.066286 0.359625 O\n0.440005 0.722343 0.382899 O\n0.940005 0.777657 0.617101 O\n0.559995 0.277657 0.617101 O\n0.059995 0.222343 0.382899 O\n0.449426 0.237048 0.476294 O\n0.949426 0.262952 0.523706 O\n0.550574 0.762952 0.523706 O\n0.050574 0.737048 0.476294 O\n0.254826 0.727368 0.560751 O\n0.754826 0.772632 0.439249 O\n0.745174 0.272632 0.439249 O\n0.245174 0.227368 0.560751 O\n",
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],
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"updated_at": "2021-11-28T01:36:27.272000Z",
"spacegroup": 14
}
]
}