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{
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{
"id": "mp-1667345",
"created_at": "2022-09-04T14:48:01.807555Z",
"structure_string": "Na12 Co4 As4 C4 O28\n1.0\n0.047214 6.870570 5.281831\n0.037854 -6.868501 5.280627\n9.131234 0.006086 0.096379\nNa Co As C O\n12 4 4 4 28\ndirect\n0.508323 0.259182 0.079442 Na\n0.009834 0.758826 0.078742 Na\n0.492008 0.743098 0.919440 Na\n0.992308 0.241572 0.918702 Na\n0.128485 0.124226 0.258702 Na\n0.626045 0.622863 0.258186 Na\n0.373548 0.876253 0.257762 Na\n0.873060 0.376670 0.258010 Na\n0.627944 0.123781 0.741529 Na\n0.126337 0.621845 0.741608 Na\n0.873707 0.877648 0.741622 Na\n0.372127 0.376032 0.741655 Na\n0.264758 0.518829 0.346241 Co\n0.730495 0.483928 0.653408 Co\n0.766838 0.016885 0.341346 Co\n0.233598 0.980478 0.652626 Co\n0.477831 0.226969 0.417160 As\n0.976311 0.727314 0.416664 As\n0.523213 0.772817 0.583590 As\n0.021592 0.271649 0.583536 As\n0.736475 0.986512 0.059043 C\n0.235735 0.485949 0.059792 C\n0.265716 0.015444 0.940818 C\n0.765162 0.515473 0.941088 C\n0.273827 0.023197 0.082411 O\n0.774257 0.524215 0.082549 O\n0.723469 0.973448 0.918455 O\n0.222756 0.472795 0.919008 O\n0.848391 0.098859 0.116637 O\n0.346005 0.600018 0.117203 O\n0.155397 0.904685 0.879029 O\n0.653060 0.405999 0.880155 O\n0.638137 0.887719 0.147296 O\n0.138765 0.385126 0.147559 O\n0.366894 0.117543 0.857981 O\n0.867609 0.615372 0.857272 O\n0.314456 0.064416 0.445814 O\n0.814595 0.563583 0.445567 O\n0.685288 0.935364 0.554434 O\n0.184893 0.433994 0.554296 O\n0.451580 0.701460 0.416581 O\n0.950934 0.200821 0.416185 O\n0.547291 0.296627 0.585057 O\n0.046769 0.796291 0.584383 O\n0.420543 0.366368 0.308740 O\n0.917288 0.865271 0.307368 O\n0.615533 0.167279 0.307403 O\n0.114958 0.669733 0.306474 O\n0.383338 0.829399 0.693102 O\n0.882414 0.329457 0.692439 O\n0.580354 0.634130 0.693799 O\n0.079750 0.132590 0.692087 O\n",
"nsites": 52,
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"elements": [
"Na",
"Co",
"As",
"C",
"O"
],
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"density": 3.2767785171739168,
"density_atomic": 0.07849077686314077,
"volume": 662.4982205319359,
"volume_molar": 7.672418340947768,
"formula_full": "Na12 Co4 As4 C4 O28",
"formula_reduced": "Na3CoAsCO7",
"formula_anonymous": "ABCD3E7",
"energy": -338.95194114000003,
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"updated_at": "2021-11-28T01:38:21.701000Z",
"spacegroup": 1
},
{
"id": "mp-1181863",
"created_at": "2022-09-04T14:42:05.250429Z",
"structure_string": "Cr4 O6\n1.0\n4.934800 3.148292 9.056665\n-2.111961 2.951890 3.795792\n-3.471900 -4.146462 -3.086807\nCr O\n4 6\ndirect\n0.739515 0.232070 0.779913 Cr\n0.260485 0.767930 0.220087 Cr\n0.959602 0.732070 0.220087 Cr\n0.040398 0.267930 0.779913 Cr\n0.628394 0.693057 0.786371 O\n0.076170 0.250000 0.152340 O\n0.157978 0.806943 0.786371 O\n0.371606 0.306943 0.213629 O\n0.923830 0.750000 0.847660 O\n0.842022 0.193057 0.213629 O\n",
"nsites": 10,
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"elements": [
"Cr",
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],
"chemical_system": "Cr-O",
"density": 3.5343520093670846,
"density_atomic": 0.07001878178869471,
"volume": 142.818822957794,
"volume_molar": 8.60075055029355,
"formula_full": "Cr4 O6",
"formula_reduced": "Cr2O3",
"formula_anonymous": "A2B3",
"energy": -88.7237305,
"energy_per_atom": -8.87237305,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -76.6057305,
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"updated_at": "2021-11-28T01:35:33.488000Z",
"spacegroup": 15
},
{
"id": "mp-1046266",
"created_at": "2022-09-04T14:46:20.796950Z",
"structure_string": "Mg4 Co4 O8\n1.0\n3.040478 0.000000 0.000000\n1.478431 7.884859 0.000000\n0.147685 0.490816 8.146018\nMg Co O\n4 4 8\ndirect\n0.148298 0.209353 0.947449 Mg\n0.851702 0.790647 0.052551 Mg\n0.048588 0.378451 0.250376 Mg\n0.951412 0.621549 0.749624 Mg\n0.306885 0.924561 0.728695 Co\n0.634116 0.273110 0.637886 Co\n0.365884 0.726890 0.362114 Co\n0.693115 0.075439 0.271305 Co\n0.262040 0.943128 0.186012 O\n0.403874 0.733182 0.593630 O\n0.596126 0.266818 0.406370 O\n0.737960 0.056872 0.813988 O\n0.395666 0.718417 0.907244 O\n0.079122 0.373738 0.746962 O\n0.604334 0.281583 0.092756 O\n0.920878 0.626262 0.253038 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Co-Mg-O",
"density": 3.919402373935635,
"density_atomic": 0.0819292200358932,
"volume": 195.29052019524167,
"volume_molar": 7.350418760683551,
"formula_full": "Mg4 Co4 O8",
"formula_reduced": "MgCoO2",
"formula_anonymous": "ABC2",
"energy": -105.81300742,
"energy_per_atom": -6.61331296375,
"energy_above_hull": null,
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"band_gap": 1.0034,
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"total_magnetization": 12.0000082,
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"updated_at": "2021-11-28T01:37:25.837000Z",
"spacegroup": 2
},
{
"id": "mp-770974",
"created_at": "2022-09-04T14:47:07.487616Z",
"structure_string": "Li4 Mn3 Nb2 Cu3 O16\n1.0\n5.935036 0.072302 0.125822\n-2.904747 5.127881 -0.015581\n0.203290 0.089860 9.790276\nLi Mn Nb Cu O\n4 3 2 3 16\ndirect\n0.346283 0.676359 0.903860 Li\n0.989587 0.995534 0.993369 Li\n0.992790 0.994568 0.485755 Li\n0.675375 0.333187 0.402251 Li\n0.656910 0.830871 0.220446 Mn\n0.828577 0.662382 0.715150 Mn\n0.826229 0.164123 0.716104 Mn\n0.309648 0.644413 0.485105 Nb\n0.659647 0.335371 0.995447 Nb\n0.164623 0.830033 0.211130 Cu\n0.163503 0.335499 0.209602 Cu\n0.337829 0.168183 0.713822 Cu\n0.145758 0.816090 0.587737 O\n0.041786 0.499399 0.357549 O\n0.343022 0.670269 0.120874 O\n0.992847 0.999684 0.296025 O\n0.995379 0.995996 0.804372 O\n0.152855 0.322688 0.594895 O\n0.502612 0.969917 0.345716 O\n0.533792 0.557744 0.355050 O\n0.323486 0.180626 0.072966 O\n0.678923 0.841249 0.609503 O\n0.549294 0.514459 0.843174 O\n0.538760 0.041450 0.840137 O\n0.675875 0.337425 0.615642 O\n0.816138 0.663006 0.094691 O\n0.966238 0.481553 0.828488 O\n0.792233 0.138220 0.088975 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Cu-Li-Mn-Nb-O",
"density": 4.56873608400951,
"density_atomic": 0.09337721131427934,
"volume": 299.8590299057069,
"volume_molar": 6.4492617366043445,
"formula_full": "Li4 Mn3 Nb2 Cu3 O16",
"formula_reduced": "Li4Mn3Nb2Cu3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -203.94637985,
"energy_per_atom": -7.283799280357143,
"energy_above_hull": null,
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"energy_uncorrected": -187.95037985,
"band_gap": 0.0181999999999997,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.030000Z",
"spacegroup": 1
},
{
"id": "mp-1173920",
"created_at": "2022-09-04T14:41:15.949994Z",
"structure_string": "Li4 Mn2 Co2 O8\n1.0\n5.047436 0.000000 0.000000\n-1.446984 4.872748 0.000000\n-0.227434 -0.230222 6.085446\nLi Mn Co O\n4 2 2 8\ndirect\n0.751882 0.499585 0.123533 Li\n0.253648 0.502143 0.372433 Li\n0.746352 0.497857 0.627567 Li\n0.248118 0.500415 0.876467 Li\n0.750473 0.003025 0.374428 Mn\n0.249527 0.996975 0.625572 Mn\n0.750765 0.992251 0.876646 Co\n0.249235 0.007749 0.123354 Co\n0.982950 0.758508 0.885447 O\n0.505481 0.779715 0.131932 O\n0.010467 0.779539 0.378611 O\n0.485587 0.757547 0.632787 O\n0.514413 0.242453 0.367213 O\n0.989533 0.220461 0.621389 O\n0.494519 0.220285 0.868068 O\n0.017050 0.241492 0.114553 O\n",
"nsites": 16,
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"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.2548003120989035,
"density_atomic": 0.10690125328892969,
"volume": 149.67083647518754,
"volume_molar": 5.633367780753261,
"formula_full": "Li4 Mn2 Co2 O8",
"formula_reduced": "Li2MnCoO4",
"formula_anonymous": "ABC2D4",
"energy": -109.90163391,
"energy_per_atom": -6.868852119375,
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"updated_at": "2021-11-28T01:35:16.357000Z",
"spacegroup": 2
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{
"id": "mp-562428",
"created_at": "2022-09-04T14:40:00.194550Z",
"structure_string": "Zn4 Co4 P8 O28\n1.0\n8.417787 0.000000 0.000000\n0.000000 7.065676 0.000000\n0.000000 3.605698 8.405336\nZn Co P O\n4 4 8 28\ndirect\n0.941593 0.697462 0.181199 Zn\n0.441593 0.302538 0.318801 Zn\n0.558407 0.697462 0.681199 Zn\n0.058407 0.302538 0.818801 Zn\n0.071109 0.232817 0.392514 Co\n0.928891 0.767183 0.607486 Co\n0.571109 0.767183 0.107486 Co\n0.428891 0.232817 0.892514 Co\n0.733377 0.059474 0.759474 P\n0.226106 0.532503 0.031222 P\n0.766623 0.059474 0.259474 P\n0.273894 0.532503 0.531222 P\n0.233377 0.940526 0.740526 P\n0.726106 0.467497 0.468778 P\n0.773894 0.467497 0.968778 P\n0.266623 0.940526 0.240526 P\n0.174382 0.748834 0.898098 O\n0.609859 0.108604 0.316249 O\n0.890141 0.108604 0.816249 O\n0.388916 0.553918 0.101039 O\n0.825618 0.251166 0.101902 O\n0.096772 0.976189 0.620564 O\n0.611084 0.446082 0.898961 O\n0.091616 0.484599 0.154178 O\n0.265064 0.376101 0.452143 O\n0.903228 0.023811 0.379436 O\n0.403228 0.976189 0.120564 O\n0.756771 0.880549 0.203065 O\n0.256771 0.119451 0.296935 O\n0.325618 0.748834 0.398098 O\n0.596772 0.023811 0.879436 O\n0.109859 0.891396 0.183751 O\n0.243229 0.119451 0.796935 O\n0.908384 0.515401 0.845822 O\n0.234936 0.376101 0.952143 O\n0.765064 0.623899 0.047857 O\n0.888916 0.446082 0.398961 O\n0.408384 0.484599 0.654178 O\n0.591616 0.515401 0.345822 O\n0.390141 0.891396 0.683751 O\n0.743229 0.880549 0.703065 O\n0.111084 0.553918 0.601039 O\n0.734936 0.623899 0.547857 O\n0.674382 0.251166 0.601902 O\n",
"nsites": 44,
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],
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"density_atomic": 0.08801282205414689,
"volume": 499.92715803307044,
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"formula_full": "Zn4 Co4 P8 O28",
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"formula_anonymous": "ABC2D7",
"energy": -317.99961667,
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"updated_at": "2021-11-28T01:35:06.842000Z",
"spacegroup": 14
},
{
"id": "mp-1047774",
"created_at": "2022-09-04T14:41:34.891879Z",
"structure_string": "Mn2 Al2 W4 O16\n1.0\n5.120634 -0.000004 -0.180476\n-0.000004 5.675765 -0.000001\n0.068818 -0.000001 9.279105\nMn Al W O\n2 2 4 16\ndirect\n0.750000 0.346089 0.250000 Mn\n0.250000 0.645857 0.750001 Mn\n0.250000 0.655631 0.250000 Al\n0.750000 0.335281 0.750000 Al\n0.743587 0.837612 0.497653 W\n0.756413 0.837611 0.002348 W\n0.248448 0.169759 0.501014 W\n0.251551 0.169758 0.998986 W\n0.377678 0.397232 0.130767 O\n0.122321 0.397232 0.369232 O\n0.623645 0.609266 0.875034 O\n0.876355 0.609267 0.624966 O\n0.431842 0.886120 0.607470 O\n0.068157 0.886120 0.892530 O\n0.583941 0.114520 0.392443 O\n0.916060 0.114519 0.107556 O\n0.931160 0.643970 0.139110 O\n0.568840 0.643970 0.360891 O\n0.061137 0.358452 0.855857 O\n0.438862 0.358452 0.644143 O\n0.428007 0.878348 0.113183 O\n0.581547 0.113293 0.883646 O\n0.071992 0.878348 0.386818 O\n0.918453 0.113293 0.616354 O\n",
"nsites": 24,
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"elements": [
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"W",
"O"
],
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"density": 7.111064521171344,
"density_atomic": 0.08896998254968623,
"volume": 269.7539025209648,
"volume_molar": 6.768733214752371,
"formula_full": "Mn2 Al2 W4 O16",
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"formula_anonymous": "ABC2D8",
"energy": -214.12540216,
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"updated_at": "2021-11-28T01:35:27.037000Z",
"spacegroup": 13
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{
"id": "mp-1202160",
"created_at": "2022-09-04T14:48:23.797351Z",
"structure_string": "Co4 P4 H24 N4 O20\n1.0\n4.836596 0.000000 0.000000\n0.000000 5.657462 0.000000\n0.000000 0.000000 17.824644\nCo P H N O\n4 4 24 4 20\ndirect\n0.884973 0.750000 0.238702 Co\n0.615027 0.750000 0.738702 Co\n0.115027 0.250000 0.761298 Co\n0.384973 0.250000 0.261298 Co\n0.320048 0.750000 0.346067 P\n0.179952 0.750000 0.846067 P\n0.679952 0.250000 0.653933 P\n0.820048 0.250000 0.153933 P\n0.300648 0.610908 0.151342 H\n0.199352 0.889092 0.651342 H\n0.699352 0.110908 0.848658 H\n0.800648 0.389092 0.348658 H\n0.699352 0.389092 0.848658 H\n0.800648 0.110908 0.348658 H\n0.300648 0.889092 0.151342 H\n0.199352 0.610908 0.651342 H\n0.578047 0.750000 0.480577 H\n0.921953 0.750000 0.980577 H\n0.421953 0.250000 0.519423 H\n0.078047 0.250000 0.019423 H\n0.934359 0.750000 0.478924 H\n0.565641 0.750000 0.978924 H\n0.065641 0.250000 0.521076 H\n0.434359 0.250000 0.021076 H\n0.757469 0.599160 0.546633 H\n0.742531 0.900840 0.046633 H\n0.242531 0.099160 0.453367 H\n0.257469 0.400840 0.953367 H\n0.242531 0.400840 0.453367 H\n0.257469 0.099160 0.953367 H\n0.757469 0.900840 0.546633 H\n0.742531 0.599160 0.046633 H\n0.758376 0.750000 0.513698 N\n0.741624 0.750000 0.013698 N\n0.241624 0.250000 0.486302 N\n0.258376 0.250000 0.986302 N\n0.180907 0.750000 0.144819 O\n0.319093 0.750000 0.644819 O\n0.819093 0.250000 0.855181 O\n0.680907 0.250000 0.355181 O\n0.632438 0.750000 0.334337 O\n0.867562 0.750000 0.834337 O\n0.367562 0.250000 0.665663 O\n0.132438 0.250000 0.165663 O\n0.174949 0.531993 0.307009 O\n0.325051 0.968007 0.807009 O\n0.825051 0.031993 0.692991 O\n0.674949 0.468007 0.192991 O\n0.825051 0.468007 0.692991 O\n0.674949 0.031993 0.192991 O\n0.174949 0.968007 0.307009 O\n0.325051 0.531993 0.807009 O\n0.256776 0.750000 0.431780 O\n0.243224 0.750000 0.931780 O\n0.743224 0.250000 0.568220 O\n0.756776 0.250000 0.068220 O\n",
"nsites": 56,
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"elements": [
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"H",
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"volume_molar": 5.244996443459928,
"formula_full": "Co4 P4 H24 N4 O20",
"formula_reduced": "CoPH6NO5",
"formula_anonymous": "ABCD5E6",
"energy": -345.73837683,
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"spacegroup": 62
},
{
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{
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