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{
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"results": [
{
"id": "mp-21871",
"created_at": "2022-09-04T14:48:24.458551Z",
"structure_string": "Ce4 Cr4 S12\n1.0\n3.772268 0.000000 0.000000\n0.000000 7.782304 0.000000\n0.000000 0.000000 12.915800\nCe Cr S\n4 4 12\ndirect\n0.250000 0.086997 0.827228 Ce\n0.750000 0.913003 0.172772 Ce\n0.250000 0.586997 0.672772 Ce\n0.750000 0.413003 0.327228 Ce\n0.250000 0.336996 0.052479 Cr\n0.750000 0.663004 0.947521 Cr\n0.250000 0.836996 0.447521 Cr\n0.750000 0.163004 0.552479 Cr\n0.250000 0.487244 0.892825 S\n0.750000 0.512756 0.107175 S\n0.250000 0.987244 0.607175 S\n0.750000 0.012756 0.392825 S\n0.250000 0.339620 0.493371 S\n0.750000 0.660380 0.506629 S\n0.250000 0.839620 0.006629 S\n0.750000 0.160380 0.993371 S\n0.750000 0.307669 0.714542 S\n0.250000 0.692331 0.285458 S\n0.750000 0.807669 0.785458 S\n0.250000 0.192331 0.214542 S\n",
"nsites": 20,
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"elements": [
"Ce",
"Cr",
"S"
],
"chemical_system": "Ce-Cr-S",
"density": 5.050476840302933,
"density_atomic": 0.05274702296255445,
"volume": 379.16831845084727,
"volume_molar": 11.417024927217538,
"formula_full": "Ce4 Cr4 S12",
"formula_reduced": "CeCrS3",
"formula_anonymous": "ABC3",
"energy": -145.4414896,
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"energy_uncorrected": -139.4054896,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:39:07.577000Z",
"spacegroup": 62
},
{
"id": "mp-541339",
"created_at": "2022-09-04T14:48:24.458935Z",
"structure_string": "Sr2 H18 Cl2 O10\n1.0\n5.964051 0.000000 0.000000\n-0.288602 -7.453208 0.000000\n-2.374317 0.044219 -7.381394\nSr H Cl O\n2 18 2 10\ndirect\n0.176244 0.041996 0.284599 Sr\n0.823756 0.958004 0.715401 Sr\n0.118900 0.313275 0.794953 H\n0.881100 0.686725 0.205047 H\n0.306803 0.195529 0.944750 H\n0.693197 0.804471 0.055250 H\n0.545503 0.294611 0.602276 H\n0.454497 0.705389 0.397724 H\n0.364130 0.188347 0.681263 H\n0.635870 0.811653 0.318737 H\n0.096867 0.712240 0.540097 H\n0.903133 0.287760 0.459903 H\n0.296300 0.829610 0.679834 H\n0.703700 0.170390 0.320166 H\n0.313573 0.821946 0.947879 H\n0.686427 0.178054 0.052121 H\n0.137446 0.711554 0.028314 H\n0.862554 0.288446 0.971686 H\n0.458789 0.323319 0.171767 H\n0.541211 0.676681 0.828233 H\n0.155685 0.494096 0.281982 Cl\n0.844315 0.505904 0.718018 Cl\n0.197571 0.197003 0.812864 O\n0.802429 0.802997 0.187136 O\n0.460620 0.177293 0.595089 O\n0.539380 0.822707 0.404911 O\n0.144479 0.837717 0.572904 O\n0.855521 0.162283 0.427096 O\n0.173253 0.834366 0.995907 O\n0.826747 0.165634 0.004093 O\n0.477026 0.197188 0.146758 O\n0.522974 0.802812 0.853242 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Sr",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Sr",
"density": 2.147245340884859,
"density_atomic": 0.09752747958673602,
"volume": 328.1126523067872,
"volume_molar": 6.174814304151285,
"formula_full": "Sr2 H18 Cl2 O10",
"formula_reduced": "SrH9ClO5",
"formula_anonymous": "ABC5D9",
"energy": -167.51637348000003,
"energy_per_atom": -5.234886671250001,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -159.41837348,
"band_gap": 4.6187000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017337,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:44.473000Z",
"spacegroup": 2
},
{
"id": "mp-569807",
"created_at": "2022-09-04T14:48:24.465034Z",
"structure_string": "Rb2 Ti2 Br6\n1.0\n3.921873 -6.792884 0.000000\n3.921873 6.792884 0.000000\n0.000000 0.000000 5.908176\nRb Ti Br\n2 2 6\ndirect\n0.666667 0.333333 0.250000 Rb\n0.333333 0.666667 0.750000 Rb\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.671322 0.835661 0.250000 Br\n0.835661 0.164339 0.750000 Br\n0.164339 0.835661 0.250000 Br\n0.328678 0.164339 0.750000 Br\n0.164339 0.328678 0.250000 Br\n0.835661 0.671322 0.750000 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Ti",
"Br"
],
"chemical_system": "Br-Rb-Ti",
"density": 3.9356028638858804,
"density_atomic": 0.03176646258588784,
"volume": 314.79740537564516,
"volume_molar": 18.95754286054916,
"formula_full": "Rb2 Ti2 Br6",
"formula_reduced": "RbTiBr3",
"formula_anonymous": "ABC3",
"energy": -44.44833229,
"energy_per_atom": -4.444833229,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -41.24433229,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.745843,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:34.799000Z",
"spacegroup": 194
},
{
"id": "mp-16190",
"created_at": "2022-09-04T14:48:24.468308Z",
"structure_string": "Lu8 Zn10 Ge12\n1.0\n2.106702 -9.180231 0.000000\n2.106702 9.180231 0.000000\n0.000000 0.000000 15.138302\nLu Zn Ge\n8 10 12\ndirect\n0.032434 0.967566 0.736442 Lu\n0.967566 0.032434 0.236442 Lu\n0.833477 0.166523 0.697182 Lu\n0.166523 0.833477 0.197182 Lu\n0.174517 0.825483 0.556646 Lu\n0.825483 0.174517 0.056646 Lu\n0.982041 0.017959 0.501584 Lu\n0.017959 0.982041 0.001584 Lu\n0.565385 0.434615 0.313989 Zn\n0.434615 0.565385 0.813989 Zn\n0.848954 0.151046 0.373531 Zn\n0.151046 0.848954 0.873531 Zn\n0.348916 0.651084 0.519082 Zn\n0.651084 0.348916 0.019082 Zn\n0.698901 0.301099 0.376510 Zn\n0.301099 0.698901 0.876510 Zn\n0.655396 0.344604 0.726855 Zn\n0.344604 0.655396 0.226855 Zn\n0.229599 0.770401 0.733652 Ge\n0.569629 0.430371 0.591091 Ge\n0.224554 0.775446 0.016241 Ge\n0.775446 0.224554 0.516241 Ge\n0.560381 0.439619 0.145815 Ge\n0.439619 0.560381 0.645815 Ge\n0.565632 0.434368 0.871629 Ge\n0.434368 0.565632 0.371629 Ge\n0.888275 0.111725 0.884270 Ge\n0.111725 0.888275 0.384270 Ge\n0.430371 0.569629 0.091091 Ge\n0.770401 0.229599 0.233652 Ge\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Lu",
"Zn",
"Ge"
],
"chemical_system": "Ge-Lu-Zn",
"density": 8.296333717781204,
"density_atomic": 0.0512338953921252,
"volume": 585.5498546497615,
"volume_molar": 11.754212155661348,
"formula_full": "Lu8 Zn10 Ge12",
"formula_reduced": "Lu4Zn5Ge6",
"formula_anonymous": "A4B5C6",
"energy": -119.10579318,
"energy_per_atom": -3.9701931060000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.10579318,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011154,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:15.814000Z",
"spacegroup": 36
},
{
"id": "mp-1245230",
"created_at": "2022-09-04T14:48:24.470770Z",
"structure_string": "Cr28 Fe4 O48\n1.0\n8.983437 0.187484 -0.767894\n0.173569 10.492020 0.429376\n-0.711403 0.426697 10.269020\nCr Fe O\n28 4 48\ndirect\n0.181010 0.226688 0.101495 Cr\n0.873086 0.754964 0.909825 Cr\n0.225333 0.024947 0.304409 Cr\n0.636971 0.045819 0.121163 Cr\n0.737502 0.518570 0.090963 Cr\n0.347152 0.368493 0.330936 Cr\n0.117492 0.546463 0.267558 Cr\n0.389200 0.363805 0.854234 Cr\n0.115501 0.166430 0.830268 Cr\n0.785578 0.121962 0.594916 Cr\n0.953044 0.284315 0.354571 Cr\n0.553369 0.814094 0.955320 Cr\n0.112554 0.442860 0.566296 Cr\n0.449214 0.662213 0.259529 Cr\n0.366962 0.919937 0.631415 Cr\n0.892805 0.953461 0.419521 Cr\n0.072005 0.929446 0.731643 Cr\n0.698660 0.459034 0.403545 Cr\n0.628164 0.798074 0.477757 Cr\n0.701282 0.552424 0.778986 Cr\n0.539832 0.343982 0.631836 Cr\n0.238459 0.748546 0.419153 Cr\n0.662532 0.038184 0.844675 Cr\n0.943346 0.689335 0.575729 Cr\n0.958668 0.022286 0.119015 Cr\n0.353357 0.495897 0.074664 Cr\n0.030659 0.425826 0.848625 Cr\n0.200766 0.823644 0.072299 Cr\n0.223268 0.671801 0.821137 Fe\n0.513615 0.114603 0.397822 Fe\n0.712900 0.306188 0.974445 Fe\n0.824390 0.766150 0.215025 Fe\n0.916667 0.061795 0.758896 O\n0.092789 0.902127 0.373067 O\n0.215284 0.042195 0.731748 O\n0.528292 0.304003 0.452785 O\n0.140502 0.377542 0.391998 O\n0.515649 0.007119 0.970606 O\n0.069027 0.815132 0.880610 O\n0.771940 0.121575 0.010966 O\n0.916321 0.132423 0.463373 O\n0.669437 0.468746 0.604548 O\n0.814816 0.695977 0.728739 O\n0.946496 0.872717 0.598238 O\n0.061840 0.564590 0.701863 O\n0.166401 0.027021 0.088715 O\n0.899427 0.405556 0.487078 O\n0.238867 0.484206 0.898549 O\n0.983534 0.832555 0.104697 O\n0.688203 0.992995 0.485599 O\n0.518405 0.395306 0.023810 O\n0.842487 0.467173 0.930499 O\n0.806634 0.963965 0.225793 O\n0.539029 0.909123 0.750618 O\n0.325051 0.838675 0.264476 O\n0.787592 0.388166 0.242220 O\n0.290608 0.226716 0.938882 O\n0.751224 0.888570 0.949268 O\n0.626114 0.179420 0.696640 O\n0.612166 0.749085 0.148611 O\n0.037773 0.164073 0.232536 O\n0.082449 0.625844 0.456382 O\n0.585113 0.395362 0.808849 O\n0.325516 0.193388 0.267070 O\n0.907282 0.603408 0.177148 O\n0.222054 0.815173 0.674605 O\n0.425374 0.785409 0.533486 O\n0.675245 0.653752 0.931395 O\n0.070745 0.317781 0.714462 O\n0.342333 0.385434 0.651001 O\n0.616744 0.632386 0.398421 O\n0.582707 0.148017 0.221305 O\n0.229323 0.643062 0.132259 O\n0.344343 0.036867 0.485651 O\n0.498370 0.482465 0.238109 O\n0.318272 0.571627 0.372648 O\n0.828489 0.776151 0.406469 O\n0.203033 0.408950 0.159232 O\n0.015648 0.263221 0.952533 O\n0.355549 0.756896 0.959997 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 4.232734884499259,
"density_atomic": 0.08332686439028336,
"volume": 960.074528009345,
"volume_molar": 7.227129934703548,
"formula_full": "Cr28 Fe4 O48",
"formula_reduced": "Cr7FeO12",
"formula_anonymous": "AB7C12",
"energy": -692.04003852,
"energy_per_atom": -8.6505004815,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:41.561000Z",
"spacegroup": 1
},
{
"id": "mp-1111617",
"created_at": "2022-09-04T14:48:24.537100Z",
"structure_string": "K2 Rb1 Al1 Br6\n1.0\n0.000000 5.747684 5.747684\n5.747684 0.000000 5.747684\n5.747684 5.747684 0.000000\nK Rb Al Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Al\n0.780827 0.219173 0.219173 Br\n0.219173 0.219173 0.780827 Br\n0.219173 0.780827 0.780827 Br\n0.219173 0.780827 0.219173 Br\n0.780827 0.219173 0.780827 Br\n0.780827 0.780827 0.219173 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"Al",
"Br"
],
"chemical_system": "Al-Br-K-Rb",
"density": 2.9299525481572064,
"density_atomic": 0.026332455248009496,
"volume": 379.75949852818655,
"volume_molar": 22.869651550837524,
"formula_full": "K2 Rb1 Al1 Br6",
"formula_reduced": "K2RbAlBr6",
"formula_anonymous": "ABC2D6",
"energy": -34.25027541,
"energy_per_atom": -3.425027541,
"energy_above_hull": null,
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"energy_uncorrected": -31.04627541,
"band_gap": 3.3626,
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"updated_at": "2021-11-28T01:39:28.485000Z",
"spacegroup": 225
},
{
"id": "mp-849364",
"created_at": "2022-09-04T14:48:24.447013Z",
"structure_string": "Li4 Mn4 P4 H24 O30\n1.0\n2.447872 11.195678 0.000000\n-2.447872 11.195678 0.000000\n0.000000 0.856729 12.143590\nLi Mn P H O\n4 4 4 24 30\ndirect\n0.238539 0.974279 0.070831 Li\n0.974279 0.238539 0.570831 Li\n0.027659 0.747591 0.430035 Li\n0.747591 0.027659 0.930035 Li\n0.425051 0.069564 0.123686 Mn\n0.925018 0.568355 0.377733 Mn\n0.069564 0.425051 0.623686 Mn\n0.568355 0.925018 0.877733 Mn\n0.821077 0.504121 0.213057 P\n0.504121 0.821077 0.713057 P\n0.491125 0.171325 0.288451 P\n0.171325 0.491125 0.788451 P\n0.469125 0.560916 0.149269 H\n0.839001 0.225841 0.229636 H\n0.560916 0.469125 0.649269 H\n0.016403 0.111194 0.374735 H\n0.225841 0.839001 0.729636 H\n0.111194 0.016403 0.874735 H\n0.269365 0.959792 0.393620 H\n0.959792 0.269365 0.893620 H\n0.899855 0.628472 0.065851 H\n0.364312 0.094165 0.433237 H\n0.628472 0.899855 0.565851 H\n0.094165 0.364312 0.933237 H\n0.027148 0.732771 0.109330 H\n0.732771 0.027148 0.609330 H\n0.883992 0.981129 0.125260 H\n0.763463 0.154749 0.273751 H\n0.981129 0.883992 0.625260 H\n0.432202 0.525906 0.349604 H\n0.262142 0.723383 0.057297 H\n0.154749 0.763463 0.773751 H\n0.268897 0.736172 0.440039 H\n0.525906 0.432202 0.849604 H\n0.723383 0.262142 0.557297 H\n0.736172 0.268897 0.940039 H\n0.350002 0.708654 0.092344 O\n0.708654 0.350002 0.592344 O\n0.147505 0.012187 0.431263 O\n0.936148 0.281355 0.186054 O\n0.012187 0.147505 0.931263 O\n0.749791 0.578301 0.338350 O\n0.281355 0.936148 0.686054 O\n0.558722 0.779730 0.143729 O\n0.578301 0.749791 0.838350 O\n0.779730 0.558722 0.643729 O\n0.048836 0.397724 0.190243 O\n0.183579 0.244308 0.470455 O\n0.397724 0.048836 0.690243 O\n0.747686 0.812301 0.029967 O\n0.244308 0.183579 0.970455 O\n0.596356 0.944334 0.311277 O\n0.812301 0.747686 0.529967 O\n0.944334 0.596356 0.811277 O\n0.216533 0.433331 0.358072 O\n0.416274 0.243409 0.163431 O\n0.433331 0.216533 0.858072 O\n0.716080 0.053283 0.315573 O\n0.243409 0.416274 0.663431 O\n0.980528 0.849554 0.069769 O\n0.053283 0.716080 0.815573 O\n0.849554 0.980528 0.569769 O\n0.280943 0.650535 0.405382 O\n0.694975 0.296757 0.250159 O\n0.650535 0.280943 0.905382 O\n0.296757 0.694975 0.750159 O\n",
"nsites": 66,
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"elements": [
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"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.184392183490483,
"density_atomic": 0.09915799580400433,
"volume": 665.6044171208904,
"volume_molar": 6.073278015726903,
"formula_full": "Li4 Mn4 P4 H24 O30",
"formula_reduced": "Li2Mn2P2(H4O5)3",
"formula_anonymous": "A2B2C2D12E15",
"energy": -413.32349603,
"energy_per_atom": -6.2624772125757575,
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"energy_uncorrected": -386.04149603,
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"updated_at": "2021-11-28T01:39:39.661000Z",
"spacegroup": 9
},
{
"id": "mp-1246707",
"created_at": "2022-09-04T14:48:24.464940Z",
"structure_string": "Ca6 Ti2 N6\n1.0\n7.514094 0.000070 0.000000\n-3.757009 6.507257 0.000000\n0.000000 0.000000 4.978771\nCa Ti N\n6 2 6\ndirect\n0.908796 0.652107 0.250000 Ca\n0.743313 0.091211 0.250000 Ca\n0.347891 0.256678 0.250000 Ca\n0.091204 0.347893 0.750000 Ca\n0.256688 0.908789 0.750000 Ca\n0.652109 0.743322 0.750000 Ca\n0.666672 0.333347 0.750000 Ti\n0.333328 0.666653 0.250000 Ti\n0.885055 0.611080 0.750000 N\n0.726018 0.114936 0.750000 N\n0.388894 0.273968 0.750000 N\n0.114945 0.388920 0.250000 N\n0.273982 0.885064 0.250000 N\n0.611106 0.726032 0.250000 N\n",
"nsites": 14,
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"elements": [
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"Ti",
"N"
],
"chemical_system": "Ca-N-Ti",
"density": 2.8664851006869716,
"density_atomic": 0.05750809289558096,
"volume": 243.44399709828994,
"volume_molar": 10.47181441216381,
"formula_full": "Ca6 Ti2 N6",
"formula_reduced": "Ca3TiN3",
"formula_anonymous": "AB3C3",
"energy": -94.1269373,
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