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{
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"results": [
{
"id": "mp-732039",
"created_at": "2022-09-04T14:41:23.035389Z",
"structure_string": "Mo2 H16 N4 O10 F4\n1.0\n-5.956646 0.000000 0.000000\n-0.011866 -7.621320 0.000000\n2.742899 0.978100 8.314198\nMo H N O F\n2 16 4 10 4\ndirect\n0.849466 0.754257 0.742401 Mo\n0.150534 0.245743 0.257599 Mo\n0.680417 0.284859 0.478756 H\n0.319583 0.715141 0.521244 H\n0.838080 0.177843 0.636107 H\n0.161920 0.822157 0.363893 H\n0.573095 0.338805 0.937816 H\n0.426905 0.661195 0.062184 H\n0.940861 0.379116 0.609388 H\n0.059139 0.620884 0.390612 H\n0.450929 0.782252 0.926282 H\n0.549071 0.217748 0.073718 H\n0.542799 0.862329 0.116797 H\n0.457201 0.137671 0.883203 H\n0.501277 0.618177 0.369533 H\n0.498723 0.381823 0.630467 H\n0.781987 0.710133 0.005202 H\n0.218013 0.289867 0.994798 H\n0.790179 0.302439 0.598294 N\n0.209821 0.697561 0.401706 N\n0.536714 0.751191 0.039224 N\n0.463286 0.248809 0.960776 N\n0.961004 0.960988 0.658110 O\n0.038996 0.039012 0.341890 O\n0.024044 0.972251 0.834973 O\n0.975956 0.027749 0.165027 O\n0.918127 0.694008 0.951593 O\n0.081873 0.305992 0.048407 O\n0.673723 0.399828 0.697387 O\n0.326277 0.600172 0.302613 O\n0.550437 0.793225 0.712261 O\n0.449563 0.206775 0.287739 O\n0.734686 0.661986 0.493660 F\n0.265314 0.338014 0.506340 F\n0.092199 0.585758 0.713477 F\n0.907801 0.414242 0.286523 F\n",
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"elements": [
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"H",
"N",
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"F"
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"density_atomic": 0.09537842574052567,
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"formula_full": "Mo2 H16 N4 O10 F4",
"formula_reduced": "MoH8N2O5F2",
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.652000Z",
"spacegroup": 2
},
{
"id": "mp-1233298",
"created_at": "2022-09-04T14:41:25.134313Z",
"structure_string": "Tb4 Mg1 Al2 Fe2 O12\n1.0\n5.358938 -0.025135 0.240963\n-0.018613 5.853882 0.142857\n0.343200 0.201053 8.268196\nTb Mg Al Fe O\n4 1 2 2 12\ndirect\n0.536910 0.585252 0.278088 Tb\n0.958431 0.089391 0.245577 Tb\n0.448427 0.407547 0.717508 Tb\n0.027823 0.869848 0.727981 Tb\n0.893894 0.286992 0.892329 Mg\n0.006062 0.455283 0.501695 Al\n0.465652 0.941455 0.970427 Al\n0.048440 0.627257 0.095149 Fe\n0.494888 0.000545 0.497081 Fe\n0.310813 0.898319 0.181574 O\n0.147384 0.435360 0.286762 O\n0.667573 0.067595 0.788320 O\n0.863427 0.516992 0.714898 O\n0.772950 0.854235 0.059990 O\n0.704794 0.316512 0.455880 O\n0.184698 0.181342 0.564498 O\n0.310633 0.687890 0.891315 O\n0.217887 0.149329 0.904934 O\n0.274514 0.664146 0.539358 O\n0.784132 0.812619 0.424728 O\n0.755669 0.366378 0.101194 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Tb",
"Mg",
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-Mg-O-Tb",
"density": 6.531226232407618,
"density_atomic": 0.08116438754544596,
"volume": 258.7341645157068,
"volume_molar": 7.419683610164685,
"formula_full": "Tb4 Mg1 Al2 Fe2 O12",
"formula_reduced": "Tb4MgAl2(FeO6)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -170.19316978,
"energy_per_atom": -8.104436656190476,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -157.43716978,
"band_gap": 3.0553000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0004825,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.895000Z",
"spacegroup": 1
},
{
"id": "mp-1200841",
"created_at": "2022-09-04T14:41:19.183851Z",
"structure_string": "Ni6 Ag4 P6 H2 O24\n1.0\n0.000000 -6.577141 0.000000\n6.740207 -3.288570 -5.354507\n6.740207 -3.288570 5.354507\nNi Ag P H O\n6 4 6 2 24\ndirect\n0.626961 0.412457 0.842939 Ni\n0.373039 0.157061 0.587543 Ni\n0.382357 0.657061 0.087543 Ni\n0.617643 0.912457 0.342939 Ni\n0.000000 0.042001 0.957999 Ni\n0.500000 0.542001 0.457999 Ni\n0.854094 0.765206 0.734794 Ag\n0.145906 0.265206 0.234794 Ag\n0.000000 0.540543 0.459457 Ag\n0.500000 0.040543 0.959457 Ag\n0.823732 0.219073 0.633103 P\n0.176268 0.366897 0.780927 P\n0.175907 0.866897 0.280927 P\n0.824093 0.719073 0.133103 P\n0.684094 0.303081 0.196919 P\n0.315906 0.803081 0.696919 P\n0.704992 0.105399 0.394601 H\n0.295008 0.605399 0.894601 H\n0.074839 0.189477 0.538166 O\n0.925161 0.461834 0.810523 O\n0.302482 0.961834 0.310523 O\n0.697518 0.689477 0.038166 O\n0.708705 0.406836 0.602781 O\n0.291295 0.397219 0.593164 O\n0.218322 0.897219 0.093164 O\n0.781678 0.906836 0.102781 O\n0.783935 0.182866 0.821459 O\n0.216065 0.178541 0.817134 O\n0.288260 0.678541 0.317134 O\n0.711740 0.682866 0.321459 O\n0.699408 0.126235 0.599252 O\n0.300592 0.400748 0.873765 O\n0.924896 0.900748 0.373765 O\n0.075104 0.626235 0.099252 O\n0.902334 0.206865 0.103382 O\n0.097666 0.896618 0.793135 O\n0.712582 0.396618 0.293135 O\n0.287418 0.706865 0.603382 O\n0.508472 0.399770 0.100230 O\n0.491528 0.899770 0.600230 O\n0.576011 0.157752 0.342248 O\n0.423989 0.657752 0.842248 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Ni",
"Ag",
"P",
"H",
"O"
],
"chemical_system": "Ag-H-Ni-O-P",
"density": 4.741125570191499,
"density_atomic": 0.08846865349567694,
"volume": 474.74442461195986,
"volume_molar": 6.807089881043883,
"formula_full": "Ni6 Ag4 P6 H2 O24",
"formula_reduced": "Ni3Ag2P3HO12",
"formula_anonymous": "AB2C3D3E12",
"energy": -282.32539552,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.582000Z",
"spacegroup": 46
},
{
"id": "mp-566231",
"created_at": "2022-09-04T14:41:18.351350Z",
"structure_string": "Na12 Mg4 C8 Cl4 O24\n1.0\n0.000000 7.154218 7.154218\n7.154218 0.000000 7.154218\n7.154218 7.154218 0.000000\nNa Mg C Cl O\n12 4 8 4 24\ndirect\n0.984644 0.984644 0.515356 Na\n0.984644 0.515356 0.515356 Na\n0.515356 0.984644 0.515356 Na\n0.734644 0.265356 0.734644 Na\n0.515356 0.984644 0.984644 Na\n0.515356 0.515356 0.984644 Na\n0.734644 0.734644 0.265356 Na\n0.265356 0.734644 0.734644 Na\n0.984644 0.515356 0.984644 Na\n0.265356 0.734644 0.265356 Na\n0.265356 0.265356 0.734644 Na\n0.734644 0.265356 0.265356 Na\n0.125000 0.125000 0.625000 Mg\n0.125000 0.125000 0.125000 Mg\n0.625000 0.125000 0.125000 Mg\n0.125000 0.625000 0.125000 Mg\n0.277920 0.907360 0.907360 C\n0.907360 0.907360 0.907360 C\n0.907360 0.277920 0.907360 C\n0.342640 0.342640 0.342640 C\n0.342640 0.342640 0.972080 C\n0.342640 0.972080 0.342640 C\n0.907360 0.907360 0.277920 C\n0.972080 0.342640 0.342640 C\n0.625000 0.625000 0.125000 Cl\n0.125000 0.625000 0.625000 Cl\n0.625000 0.625000 0.625000 Cl\n0.625000 0.125000 0.625000 Cl\n0.758915 0.279880 0.980602 O\n0.279880 0.980602 0.758915 O\n0.491085 0.970120 0.269398 O\n0.980602 0.758915 0.980602 O\n0.491085 0.269398 0.269398 O\n0.269398 0.269398 0.491085 O\n0.269398 0.970120 0.269398 O\n0.269398 0.491085 0.269398 O\n0.980602 0.980602 0.758915 O\n0.269398 0.491085 0.970120 O\n0.269398 0.970120 0.491085 O\n0.970120 0.269398 0.491085 O\n0.970120 0.491085 0.269398 O\n0.758915 0.980602 0.980602 O\n0.980602 0.279880 0.758915 O\n0.970120 0.269398 0.269398 O\n0.269398 0.269398 0.970120 O\n0.980602 0.758915 0.279880 O\n0.758915 0.980602 0.279880 O\n0.279880 0.758915 0.980602 O\n0.279880 0.980602 0.980602 O\n0.491085 0.269398 0.970120 O\n0.980602 0.279880 0.980602 O\n0.980602 0.980602 0.279880 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Na",
"Mg",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-Mg-Na-O",
"density": 2.2560417495971814,
"density_atomic": 0.07100465785613981,
"volume": 732.3463216364689,
"volume_molar": 8.48133198839048,
"formula_full": "Na12 Mg4 C8 Cl4 O24",
"formula_reduced": "Na3MgC2ClO6",
"formula_anonymous": "ABC2D3E6",
"energy": -338.44515240000004,
"energy_per_atom": -6.5085606230769235,
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"updated_at": "2021-11-28T01:35:19.672000Z",
"spacegroup": 227
},
{
"id": "mp-1204631",
"created_at": "2022-09-04T14:41:20.093599Z",
"structure_string": "Ba2 P12 H32 N8 O36\n1.0\n5.616395 -9.727881 0.000000\n5.616395 9.727881 0.000000\n0.000000 0.000000 9.132881\nBa P H N O\n2 12 32 8 36\ndirect\n0.333333 0.666667 0.244866 Ba\n0.666667 0.333333 0.744866 Ba\n0.992506 0.447849 0.016055 P\n0.455342 0.007494 0.016055 P\n0.552151 0.544658 0.016055 P\n0.447849 0.992506 0.516055 P\n0.007494 0.455342 0.516055 P\n0.544658 0.552151 0.516055 P\n0.017330 0.294446 0.262566 P\n0.277116 0.982670 0.262566 P\n0.705554 0.722884 0.262566 P\n0.294446 0.017330 0.762566 P\n0.982670 0.277116 0.762566 P\n0.722884 0.705554 0.762566 P\n0.333333 0.666667 0.877011 H\n0.666667 0.333333 0.377011 H\n0.239888 0.588656 0.726480 H\n0.348768 0.760112 0.726480 H\n0.411344 0.651232 0.726480 H\n0.588656 0.239888 0.226480 H\n0.760112 0.348768 0.226480 H\n0.651232 0.411344 0.226480 H\n0.844514 0.052671 0.068299 H\n0.208156 0.155486 0.068299 H\n0.947329 0.791844 0.068299 H\n0.052671 0.844514 0.568299 H\n0.155486 0.208156 0.568299 H\n0.791844 0.947329 0.568299 H\n0.744942 0.072747 0.941526 H\n0.327805 0.255058 0.941526 H\n0.927253 0.672195 0.941526 H\n0.072747 0.744942 0.441526 H\n0.255058 0.327805 0.441526 H\n0.672195 0.927253 0.441526 H\n0.683611 0.925555 0.036170 H\n0.241944 0.316389 0.036170 H\n0.074445 0.758056 0.036170 H\n0.925555 0.683611 0.536170 H\n0.316389 0.241944 0.536170 H\n0.758056 0.074445 0.536170 H\n0.801021 0.962642 0.902281 H\n0.161621 0.198979 0.902281 H\n0.037358 0.838379 0.902281 H\n0.962642 0.801021 0.402281 H\n0.198979 0.161621 0.402281 H\n0.838379 0.037358 0.402281 H\n0.333333 0.666667 0.763938 N\n0.666667 0.333333 0.263938 N\n0.770250 0.003713 0.986868 N\n0.233463 0.229750 0.986868 N\n0.996287 0.766537 0.986868 N\n0.003713 0.770250 0.486868 N\n0.229750 0.233463 0.486868 N\n0.766537 0.996287 0.486868 N\n0.870602 0.454194 0.959468 O\n0.583593 0.129398 0.959468 O\n0.545806 0.416407 0.959468 O\n0.454194 0.870602 0.459468 O\n0.129398 0.583593 0.459468 O\n0.416407 0.545806 0.459468 O\n0.128627 0.576918 0.028182 O\n0.448290 0.871373 0.028182 O\n0.423082 0.551710 0.028182 O\n0.576918 0.128627 0.528182 O\n0.871373 0.448290 0.528182 O\n0.551710 0.423082 0.528182 O\n0.943695 0.368855 0.174851 O\n0.425160 0.056305 0.174851 O\n0.631145 0.574840 0.174851 O\n0.368855 0.943695 0.674851 O\n0.056305 0.425160 0.674851 O\n0.574840 0.631145 0.674851 O\n0.935581 0.141852 0.237779 O\n0.206271 0.064419 0.237779 O\n0.858148 0.793729 0.237779 O\n0.141852 0.935581 0.737779 O\n0.064419 0.206271 0.737779 O\n0.793729 0.858148 0.737779 O\n0.169113 0.372457 0.234586 O\n0.203343 0.830887 0.234586 O\n0.627543 0.796657 0.234586 O\n0.372457 0.169113 0.734586 O\n0.830887 0.203343 0.734586 O\n0.796657 0.627543 0.734586 O\n0.984635 0.317530 0.429784 O\n0.332895 0.015365 0.429784 O\n0.682470 0.667105 0.429784 O\n0.317530 0.984635 0.929784 O\n0.015365 0.332895 0.929784 O\n0.667105 0.682470 0.929784 O\n",
"nsites": 90,
"nelements": 5,
"elements": [
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"P",
"H",
"N",
"O"
],
"chemical_system": "Ba-H-N-O-P",
"density": 2.2739705813679048,
"density_atomic": 0.09018386036204225,
"volume": 997.9612719914168,
"volume_molar": 6.677625836623286,
"formula_full": "Ba2 P12 H32 N8 O36",
"formula_reduced": "BaP6H16(N2O9)2",
"formula_anonymous": "AB4C6D16E18",
"energy": -584.29304903,
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"band_gap": 5.1044,
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"updated_at": "2021-11-28T01:35:19.387000Z",
"spacegroup": 159
},
{
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"structure_string": "Li3 V6 P12 H6 O48\n1.0\n7.355441 0.000000 0.000000\n-1.236379 9.179287 0.000000\n-2.411711 -1.880248 12.174152\nLi V P H O\n3 6 12 6 48\ndirect\n0.153058 0.955418 0.826211 Li\n0.647845 0.609742 0.241043 Li\n0.350732 0.051752 0.423150 Li\n0.997879 0.499525 0.999781 V\n0.503331 0.666569 0.666509 V\n0.511045 0.002926 0.004242 V\n0.997675 0.833400 0.333427 V\n0.990570 0.175132 0.666179 V\n0.501521 0.332347 0.333289 V\n0.765850 0.976497 0.825016 P\n0.238391 0.688035 0.842767 P\n0.265987 0.939564 0.597083 P\n0.264972 0.274758 0.924086 P\n0.724332 0.390081 0.743184 P\n0.770474 0.637461 0.494295 P\n0.231645 0.356729 0.509003 P\n0.259879 0.606086 0.258002 P\n0.731543 0.721850 0.071122 P\n0.733253 0.057120 0.408891 P\n0.776446 0.310496 0.161869 P\n0.236140 0.025081 0.174643 P\n0.489195 0.485615 0.991459 H\n0.007662 0.670261 0.677209 H\n0.492711 0.151919 0.661490 H\n0.487232 0.817348 0.324805 H\n0.010025 0.339185 0.345424 H\n0.012547 0.007037 0.017463 H\n0.343638 0.843513 0.898479 O\n0.180708 0.597448 0.929622 O\n0.946433 0.955665 0.898292 O\n0.864628 0.661093 0.998370 O\n0.060034 0.716740 0.766046 O\n0.650084 0.824248 0.764122 O\n0.446214 0.382502 0.935030 O\n0.366483 0.610036 0.778156 O\n0.323013 0.790652 0.624042 O\n0.308752 0.123055 0.948357 O\n0.159550 0.921186 0.476592 O\n0.145459 0.249634 0.803581 O\n0.847832 0.418475 0.860966 O\n0.679071 0.540843 0.712134 O\n0.634495 0.715331 0.556936 O\n0.635445 0.056129 0.884585 O\n0.550145 0.279257 0.728643 O\n0.554582 0.948140 0.397572 O\n0.350634 0.505851 0.568052 O\n0.189408 0.946243 0.270523 O\n0.173170 0.268857 0.599096 O\n0.947871 0.623575 0.572836 O\n0.864376 0.994215 0.337278 O\n0.858487 0.332903 0.667449 O\n0.137530 0.671813 0.332668 O\n0.143981 0.997520 0.675191 O\n0.053648 0.381920 0.433428 O\n0.820914 0.064882 0.733126 O\n0.808317 0.720464 0.398646 O\n0.650620 0.486408 0.435997 O\n0.444690 0.716000 0.268677 O\n0.446109 0.050068 0.602449 O\n0.355370 0.268278 0.447290 O\n0.362970 0.944356 0.112648 O\n0.315930 0.461996 0.288408 O\n0.149148 0.584075 0.137320 O\n0.852094 0.084976 0.529969 O\n0.841380 0.743252 0.192770 O\n0.687143 0.869413 0.038961 O\n0.687063 0.204724 0.378250 O\n0.644230 0.395798 0.220016 O\n0.556704 0.610110 0.063721 O\n0.350382 0.178547 0.231836 O\n0.951432 0.289550 0.238125 O\n0.136259 0.335744 0.997898 O\n0.050625 0.044503 0.101099 O\n0.827833 0.397524 0.068790 O\n0.654013 0.160981 0.101233 O\n",
"nsites": 75,
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"elements": [
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],
"chemical_system": "H-Li-O-P-V",
"density": 2.974078595422906,
"density_atomic": 0.0912441182327217,
"volume": 821.9707905852031,
"volume_molar": 6.6000317353501,
"formula_full": "Li3 V6 P12 H6 O48",
"formula_reduced": "LiV2P4(HO8)2",
"formula_anonymous": "AB2C2D4E16",
"energy": -563.249456,
"energy_per_atom": -7.509992746666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.073456,
"band_gap": 0.8677999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0750371,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.420000Z",
"spacegroup": 1
},
{
"id": "mp-649415",
"created_at": "2022-09-04T14:46:53.572363Z",
"structure_string": "K4 Bi4 N4 Cl12 O12\n1.0\n8.531401 0.000000 0.000000\n0.000000 10.022379 0.000000\n0.000000 3.995650 9.658193\nK Bi N Cl O\n4 4 4 12 12\ndirect\n0.584988 0.642872 0.194526 K\n0.415012 0.357128 0.805474 K\n0.915012 0.642872 0.694526 K\n0.084988 0.357128 0.305474 K\n0.080304 0.863734 0.223011 Bi\n0.580304 0.136266 0.276989 Bi\n0.919696 0.136266 0.776989 Bi\n0.419696 0.863734 0.723011 Bi\n0.779708 0.324900 0.942792 N\n0.720292 0.324900 0.442792 N\n0.220292 0.675100 0.057208 N\n0.279708 0.675100 0.557208 N\n0.592113 0.649080 0.871468 Cl\n0.871549 0.864343 0.033091 Cl\n0.092113 0.350920 0.628532 Cl\n0.628451 0.864343 0.533091 Cl\n0.438855 0.958569 0.190954 Cl\n0.128451 0.135657 0.966909 Cl\n0.561145 0.041431 0.809046 Cl\n0.371549 0.135657 0.466909 Cl\n0.907887 0.649080 0.371468 Cl\n0.938855 0.041431 0.309046 Cl\n0.061145 0.958569 0.690954 Cl\n0.407887 0.350920 0.128532 Cl\n0.266918 0.650182 0.688779 O\n0.205377 0.783742 0.474294 O\n0.766918 0.349818 0.811221 O\n0.137595 0.594840 0.019203 O\n0.294623 0.783742 0.974294 O\n0.794623 0.216258 0.525706 O\n0.362405 0.594840 0.519203 O\n0.862405 0.405160 0.980797 O\n0.705377 0.216258 0.025706 O\n0.233082 0.650182 0.188779 O\n0.637595 0.405160 0.480797 O\n0.733082 0.349818 0.311221 O\n",
"nsites": 36,
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"elements": [
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"N",
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],
"chemical_system": "Bi-Cl-K-N-O",
"density": 3.34947839757689,
"density_atomic": 0.04359286814264957,
"volume": 825.8231571778365,
"volume_molar": 13.814509153868155,
"formula_full": "K4 Bi4 N4 Cl12 O12",
"formula_reduced": "KBiN(ClO)3",
"formula_anonymous": "ABCD3E3",
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"formation_energy": null,
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"updated_at": "2021-11-28T01:37:43.125000Z",
"spacegroup": 14
}
]
}