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{
"id": "mp-1218546",
"created_at": "2022-09-04T14:46:05.008083Z",
"structure_string": "Sr4 Ca1 Y1 Ga2 Cu4 O14\n1.0\n2.697705 11.937491 0.000000\n-2.697705 11.937491 0.000000\n0.000000 1.262311 5.355065\nSr Ca Y Ga Cu O\n4 1 1 2 4 14\ndirect\n0.148256 0.152386 0.864076 Sr\n0.847614 0.851744 0.135924 Sr\n0.346322 0.351014 0.665682 Sr\n0.648986 0.653678 0.334318 Sr\n0.000021 0.999979 0.000000 Ca\n0.499964 0.500036 0.500000 Y\n0.704358 0.795594 0.681601 Ga\n0.204406 0.295642 0.318399 Ga\n0.573388 0.573135 0.926386 Cu\n0.426865 0.426612 0.073614 Cu\n0.926736 0.926563 0.572641 Cu\n0.073437 0.073264 0.427359 Cu\n0.852164 0.648747 0.365057 O\n0.351253 0.147836 0.634943 O\n0.316610 0.809108 0.191308 O\n0.190892 0.683390 0.808692 O\n0.682149 0.192036 0.807272 O\n0.807964 0.317851 0.192728 O\n0.192162 0.160281 0.279667 O\n0.839719 0.807838 0.720333 O\n0.340352 0.307176 0.133325 O\n0.692824 0.659648 0.866675 O\n0.811683 0.322142 0.677368 O\n0.677858 0.188317 0.322632 O\n0.188105 0.678091 0.322268 O\n0.321909 0.811895 0.677732 O\n",
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"volume": 344.9071967816306,
"volume_molar": 7.988768031369225,
"formula_full": "Sr4 Ca1 Y1 Ga2 Cu4 O14",
"formula_reduced": "Sr4CaYGa2(Cu2O7)2",
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"energy": -169.16741305,
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},
{
"id": "mp-1202524",
"created_at": "2022-09-04T14:45:54.767297Z",
"structure_string": "K4 Cu2 H28 C8 N12 O16\n1.0\n13.443172 0.000000 0.000000\n0.000000 4.003855 0.000000\n0.000000 2.666610 14.024235\nK Cu H C N O\n4 2 28 8 12 16\ndirect\n0.903142 0.690261 0.360929 K\n0.596858 0.690261 0.860929 K\n0.096858 0.309739 0.639071 K\n0.403142 0.309739 0.139071 K\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.487885 0.171811 0.667461 H\n0.012115 0.171811 0.167461 H\n0.512115 0.828189 0.332539 H\n0.987885 0.828189 0.832539 H\n0.776517 0.279101 0.614450 H\n0.723483 0.279101 0.114450 H\n0.223483 0.720899 0.385550 H\n0.276517 0.720899 0.885550 H\n0.658985 0.889051 0.405392 H\n0.841015 0.889051 0.905392 H\n0.341015 0.110949 0.594608 H\n0.158985 0.110949 0.094608 H\n0.897520 0.915324 0.565715 H\n0.602480 0.915324 0.065715 H\n0.102480 0.084676 0.434285 H\n0.397520 0.084676 0.934285 H\n0.904572 0.736585 0.673686 H\n0.595428 0.736585 0.173686 H\n0.095428 0.263415 0.326314 H\n0.404572 0.263415 0.826314 H\n0.760806 0.483265 0.754987 H\n0.739194 0.483265 0.254987 H\n0.239194 0.516735 0.245013 H\n0.260806 0.516735 0.745013 H\n0.843378 0.399517 0.833730 H\n0.656622 0.399517 0.333730 H\n0.156622 0.600483 0.166270 H\n0.343378 0.600483 0.666270 H\n0.628772 0.233176 0.646140 C\n0.871228 0.233176 0.146140 C\n0.371228 0.766824 0.353860 C\n0.128772 0.766824 0.853860 C\n0.720547 0.093250 0.502864 C\n0.779453 0.093250 0.002864 C\n0.279453 0.906750 0.497136 C\n0.220547 0.906750 0.997136 C\n0.540568 0.147394 0.617771 N\n0.959432 0.147394 0.117771 N\n0.459432 0.852606 0.382229 N\n0.040568 0.852606 0.882229 N\n0.710907 0.221295 0.586602 N\n0.789093 0.221295 0.086602 N\n0.289093 0.778705 0.413398 N\n0.210907 0.778705 0.913398 N\n0.639321 0.020888 0.457426 N\n0.860679 0.020888 0.957426 N\n0.360679 0.979112 0.542574 N\n0.139321 0.979112 0.042574 N\n0.647344 0.325044 0.726016 O\n0.852656 0.325044 0.226016 O\n0.352656 0.674956 0.273984 O\n0.147344 0.674956 0.773984 O\n0.810078 0.061288 0.474344 O\n0.689922 0.061288 0.974344 O\n0.189922 0.938712 0.525656 O\n0.310078 0.938712 0.025656 O\n0.945844 0.822112 0.616923 O\n0.554156 0.822112 0.116923 O\n0.054156 0.177888 0.383077 O\n0.445844 0.177888 0.883077 O\n0.822504 0.577607 0.779985 O\n0.677496 0.577607 0.279985 O\n0.177496 0.422393 0.220015 O\n0.322504 0.422393 0.720015 O\n",
"nsites": 70,
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"elements": [
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"H",
"C",
"N",
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],
"chemical_system": "C-Cu-H-K-N-O",
"density": 1.8299621575202032,
"density_atomic": 0.09273395090038083,
"volume": 754.847597027299,
"volume_molar": 6.493997830923074,
"formula_full": "K4 Cu2 H28 C8 N12 O16",
"formula_reduced": "K2CuH14C4(N3O4)2",
"formula_anonymous": "AB2C4D6E8F14",
"energy": -430.31175177,
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"band_gap": 1.0941999999999998,
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"updated_at": "2021-11-28T01:37:11.614000Z",
"spacegroup": 14
},
{
"id": "mp-759379",
"created_at": "2022-09-04T14:45:57.880007Z",
"structure_string": "Li2 Mn2 V2 P4 H4 O20\n1.0\n-6.785674 0.000000 0.000000\n0.144185 7.430715 0.000000\n-0.002192 -3.560382 -7.153200\nLi Mn V P H O\n2 2 2 4 4 20\ndirect\n0.173339 0.616828 0.761668 Li\n0.826661 0.383172 0.238332 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.254899 0.749560 0.249998 V\n0.745101 0.250440 0.750002 V\n0.600351 0.725206 0.951078 P\n0.099663 0.223163 0.454418 P\n0.900337 0.776837 0.545582 P\n0.399649 0.274794 0.048922 P\n0.035241 0.319415 0.974891 H\n0.516072 0.833930 0.497434 H\n0.483928 0.166070 0.502566 H\n0.964759 0.680585 0.025109 H\n0.044465 0.820562 0.704708 O\n0.008098 0.708716 0.353308 O\n0.453285 0.665943 0.790979 O\n0.731047 0.905723 0.972249 O\n0.087794 0.761794 0.040246 O\n0.231222 0.411556 0.489634 O\n0.410329 0.729197 0.444958 O\n0.738683 0.546716 0.922661 O\n0.514151 0.212875 0.861650 O\n0.762976 0.955917 0.581097 O\n0.237024 0.044083 0.418903 O\n0.485849 0.787125 0.138350 O\n0.261317 0.453284 0.077339 O\n0.589671 0.270803 0.555042 O\n0.768778 0.588444 0.510366 O\n0.912206 0.238206 0.959754 O\n0.268953 0.094277 0.027751 O\n0.546715 0.334057 0.209021 O\n0.991902 0.291284 0.646692 O\n0.955535 0.179438 0.295292 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
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"Mn",
"V",
"P",
"H",
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],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.100978657109271,
"density_atomic": 0.09426597272449759,
"volume": 360.68158018555266,
"volume_molar": 6.388456604166545,
"formula_full": "Li2 Mn2 V2 P4 H4 O20",
"formula_reduced": "LiMnVP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -253.73950387,
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"updated_at": "2021-11-28T01:37:13.540000Z",
"spacegroup": 2
},
{
"id": "mp-534982",
"created_at": "2022-09-04T14:46:02.019223Z",
"structure_string": "Al13 Si5 H14 Cl1 O34 F4\n1.0\n9.873647 0.000000 0.000000\n4.914669 8.584817 0.000000\n4.886615 2.796800 8.133117\nAl Si H Cl O F\n13 5 14 1 34 4\ndirect\n0.233475 0.601038 0.228235 Al\n0.593697 0.234783 0.236853 Al\n0.935436 0.245774 0.231187 Al\n0.227290 0.939743 0.233535 Al\n0.233668 0.228162 0.600187 Al\n0.939250 0.599862 0.213289 Al\n0.597007 0.939787 0.230187 Al\n0.232617 0.236344 0.936938 Al\n0.940417 0.215916 0.606662 Al\n0.233361 0.934961 0.595825 Al\n0.594145 0.231383 0.938296 Al\n0.234494 0.593233 0.934077 Al\n0.247033 0.252974 0.248275 Al\n0.886512 0.886580 0.342328 Si\n0.751038 0.745148 0.746812 Si\n0.343862 0.884193 0.885342 Si\n0.885798 0.339304 0.888141 Si\n0.884380 0.882205 0.882342 Si\n0.650703 0.355871 0.345070 H\n0.353597 0.650839 0.347859 H\n0.654108 0.650583 0.320081 H\n0.352051 0.346474 0.650923 H\n0.650884 0.326079 0.651361 H\n0.337262 0.646876 0.646835 H\n0.988881 0.486785 0.483935 H\n0.487968 0.063582 0.488318 H\n0.797277 0.529551 0.528313 H\n0.525752 0.811719 0.521124 H\n0.507470 0.065904 0.913133 H\n0.056767 0.466583 0.008237 H\n0.527457 0.521812 0.818900 H\n0.497183 0.496102 0.067890 H\n0.500717 0.499946 0.499413 Cl\n0.999632 0.726598 0.273941 O\n0.726202 0.998976 0.275241 O\n0.996915 0.999047 0.282968 O\n0.275170 0.996551 0.726986 O\n0.999143 0.271148 0.727597 O\n0.813560 0.808848 0.545857 O\n0.548194 0.812722 0.811502 O\n0.724391 0.275445 0.999137 O\n0.279203 0.724584 0.996302 O\n0.813703 0.543388 0.811768 O\n0.815912 0.813827 0.815065 O\n0.999644 0.271917 0.999393 O\n0.281771 0.995647 0.998531 O\n0.453711 0.455874 0.187880 O\n0.999079 0.992699 0.722806 O\n0.450085 0.184113 0.455509 O\n0.721320 0.275479 0.285291 O\n0.274946 0.721232 0.286052 O\n0.001396 0.730371 0.992328 O\n0.723719 0.995697 0.995702 O\n0.916081 0.450404 0.187205 O\n0.273033 0.285749 0.719797 O\n0.719267 0.719750 0.283219 O\n0.457299 0.904112 0.456317 O\n0.906715 0.466790 0.470023 O\n0.283413 0.717615 0.715976 O\n0.721388 0.283430 0.717498 O\n0.457531 0.182974 0.899950 O\n0.174346 0.450424 0.923787 O\n0.177149 0.167274 0.180058 O\n0.457400 0.455198 0.899737 O\n0.472865 0.172954 0.174533 O\n0.176209 0.476556 0.178805 O\n0.170378 0.175774 0.475154 O\n0.179417 0.453330 0.455428 F\n0.451838 0.901992 0.193099 F\n0.193712 0.906145 0.450362 F\n0.902706 0.195269 0.457297 F\n",
"nsites": 71,
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"elements": [
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],
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"formula_full": "Al13 Si5 H14 Cl1 O34 F4",
"formula_reduced": "Al13Si5H14Cl(O17F2)2",
"formula_anonymous": "AB4C5D13E14F34",
"energy": -497.09604773000007,
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"spacegroup": 1
},
{
"id": "mp-1199046",
"created_at": "2022-09-04T14:45:52.986871Z",
"structure_string": "Ca2 Fe2 B2 P4 H4 O20\n1.0\n4.174203 5.174897 0.000000\n-4.174203 5.174897 0.000000\n0.000000 4.230566 8.255620\nCa Fe B P H O\n2 2 2 4 4 20\ndirect\n0.149013 0.850987 0.250000 Ca\n0.850987 0.149013 0.750000 Ca\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.526445 0.473555 0.250000 B\n0.473555 0.526445 0.750000 B\n0.149013 0.279000 0.325857 P\n0.721000 0.850987 0.174143 P\n0.850987 0.721000 0.674143 P\n0.279000 0.149013 0.825857 P\n0.667076 0.292511 0.087677 H\n0.707489 0.332924 0.412323 H\n0.332924 0.707489 0.912323 H\n0.292511 0.667076 0.587677 H\n0.051256 0.683407 0.538904 O\n0.316593 0.948744 0.961096 O\n0.948744 0.316593 0.461096 O\n0.683407 0.051256 0.038904 O\n0.088523 0.260219 0.184658 O\n0.739781 0.911477 0.315342 O\n0.911477 0.739781 0.815342 O\n0.260219 0.088523 0.684658 O\n0.934979 0.708254 0.122853 O\n0.291746 0.065021 0.377147 O\n0.065021 0.291746 0.877147 O\n0.708254 0.934979 0.622853 O\n0.297404 0.471163 0.260569 O\n0.528837 0.702596 0.239431 O\n0.702596 0.528837 0.739431 O\n0.471163 0.297404 0.760569 O\n0.680914 0.430484 0.102043 O\n0.569516 0.319086 0.397957 O\n0.319086 0.569516 0.897957 O\n0.430484 0.680914 0.602043 O\n",
"nsites": 34,
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"formula_full": "Ca2 Fe2 B2 P4 H4 O20",
"formula_reduced": "CaFeBP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -254.09074335,
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"spacegroup": 15
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{
"id": "mp-1233960",
"created_at": "2022-09-04T14:45:56.107926Z",
"structure_string": "Ba6 Mg1 Sc2 C2 O6 F14\n1.0\n5.962239 0.000000 0.000000\n0.000000 8.980456 -0.541857\n0.000000 1.182542 10.837430\nBa Mg Sc C O F\n6 1 2 2 6 14\ndirect\n0.250000 0.828394 0.588469 Ba\n0.750000 0.552101 0.779809 Ba\n0.250000 0.451724 0.224236 Ba\n0.750000 0.005177 0.878418 Ba\n0.250000 0.969167 0.175603 Ba\n0.750000 0.173110 0.404895 Ba\n0.250000 0.304159 0.936559 Mg\n0.250000 0.241732 0.658225 Sc\n0.750000 0.759574 0.296245 Sc\n0.250000 0.477863 0.520859 C\n0.750000 0.539309 0.472009 C\n0.250000 0.590337 0.447704 O\n0.750000 0.678549 0.500967 O\n0.250000 0.485980 0.640888 O\n0.250000 0.340577 0.480750 O\n0.750000 0.431656 0.553849 O\n0.750000 0.514753 0.354396 O\n0.482189 0.207255 0.228357 F\n0.250000 0.077274 0.946511 F\n0.750000 0.929651 0.125780 F\n0.517453 0.797496 0.781299 F\n0.477328 0.088643 0.611255 F\n0.490281 0.699291 0.194456 F\n0.016367 0.272944 0.795022 F\n0.483633 0.272944 0.795022 F\n0.022672 0.088643 0.611255 F\n0.981457 0.908828 0.371526 F\n0.982547 0.797496 0.781299 F\n0.017811 0.207255 0.228357 F\n0.009719 0.699291 0.194456 F\n0.518543 0.908828 0.371526 F\n",
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},
{
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"energy_per_atom": -5.736412635192308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.61745703,
"band_gap": 1.4161,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0049501,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.745000Z",
"spacegroup": 14
},
{
"id": "mp-772637",
"created_at": "2022-09-04T14:46:04.671488Z",
"structure_string": "Na6 Li6 Mn4 P4 C4 O28\n1.0\n6.769928 0.000000 0.000000\n-0.032465 8.747831 0.000000\n-0.006659 -0.207753 10.136858\nNa Li Mn P C O\n6 6 4 4 4 28\ndirect\n0.249786 0.915719 0.379012 Na\n0.999843 0.747291 0.627370 Na\n0.999213 0.743659 0.122653 Na\n0.501388 0.744090 0.122633 Na\n0.500331 0.252845 0.875384 Na\n0.501268 0.254232 0.374762 Na\n0.247984 0.920869 0.875109 Li\n0.477137 0.729941 0.619030 Li\n0.980366 0.265536 0.884236 Li\n0.978027 0.271350 0.385682 Li\n0.753252 0.086189 0.626735 Li\n0.760968 0.089582 0.123289 Li\n0.748543 0.641665 0.884942 Mn\n0.746202 0.639582 0.391056 Mn\n0.244275 0.354933 0.613433 Mn\n0.245444 0.355807 0.108648 Mn\n0.249778 0.595149 0.849103 P\n0.243828 0.585402 0.354308 P\n0.748842 0.404771 0.648371 P\n0.753645 0.401704 0.145424 P\n0.757557 0.954816 0.865254 C\n0.758861 0.954586 0.367082 C\n0.256484 0.051979 0.639310 C\n0.248658 0.052041 0.129732 C\n0.275979 0.905416 0.655115 O\n0.250645 0.906504 0.150101 O\n0.752005 0.911277 0.987495 O\n0.753377 0.910911 0.488790 O\n0.744656 0.853370 0.769329 O\n0.745326 0.852256 0.271375 O\n0.067949 0.696099 0.886584 O\n0.433811 0.684746 0.900043 O\n0.062018 0.683181 0.396701 O\n0.429750 0.674777 0.405631 O\n0.263752 0.579105 0.695149 O\n0.733874 0.570602 0.595255 O\n0.251174 0.573061 0.200694 O\n0.750701 0.564849 0.087921 O\n0.234297 0.431138 0.904908 O\n0.770143 0.419203 0.801797 O\n0.233297 0.420863 0.408050 O\n0.770747 0.419677 0.299214 O\n0.564442 0.305763 0.612638 O\n0.927462 0.314394 0.590656 O\n0.565487 0.307263 0.109700 O\n0.928803 0.304306 0.091094 O\n0.239604 0.141730 0.742552 O\n0.244446 0.147760 0.229924 O\n0.252429 0.110842 0.523005 O\n0.250575 0.102215 0.010052 O\n0.775083 0.097632 0.836236 O\n0.776485 0.097322 0.337434 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.8193264303288723,
"density_atomic": 0.08661947490466239,
"volume": 600.3268901968493,
"volume_molar": 6.952409682266327,
"formula_full": "Na6 Li6 Mn4 P4 C4 O28",
"formula_reduced": "Na3Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -376.98523993,
"energy_per_atom": -7.2497161525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.07723993,
"band_gap": 3.3033,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0041416,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.564000Z",
"spacegroup": 1
}
]
}