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{
"id": "mp-1175514",
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"structure_string": "Li9 Co7 O16\n1.0\n1.501249 4.948035 0.000000\n-1.501249 4.948035 0.000000\n0.000000 4.205005 19.341586\nLi Co O\n9 7 16\ndirect\n0.248145 0.248145 0.938210 Li\n0.751855 0.751855 0.061790 Li\n0.251685 0.251685 0.187017 Li\n0.750032 0.750032 0.312331 Li\n0.248707 0.248707 0.437661 Li\n0.751293 0.751293 0.562339 Li\n0.249968 0.249968 0.687669 Li\n0.748315 0.748315 0.812983 Li\n0.500000 0.500000 0.000000 Li\n0.000873 0.000873 0.880062 Co\n0.999127 0.999127 0.119938 Co\n0.499775 0.499775 0.249027 Co\n0.000926 0.000926 0.375299 Co\n0.500000 0.500000 0.500000 Co\n0.999074 0.999074 0.624701 Co\n0.500225 0.500225 0.750973 Co\n0.386855 0.386855 0.840831 O\n0.883470 0.883470 0.959099 O\n0.386193 0.386193 0.096335 O\n0.888652 0.888652 0.213223 O\n0.383538 0.383538 0.340506 O\n0.885690 0.885690 0.466668 O\n0.386308 0.386308 0.589810 O\n0.883579 0.883579 0.715645 O\n0.116530 0.116530 0.040901 O\n0.613145 0.613145 0.159169 O\n0.116421 0.116421 0.284355 O\n0.613692 0.613692 0.410190 O\n0.114310 0.114310 0.533332 O\n0.616462 0.616462 0.659494 O\n0.111348 0.111348 0.786777 O\n0.613807 0.613807 0.903665 O\n",
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},
{
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"created_at": "2022-09-04T14:46:23.059119Z",
"structure_string": "In4 I16 N4\n1.0\n7.315668 0.000000 0.000000\n0.000000 11.848011 0.000000\n0.000000 0.000000 12.149080\nIn I N\n4 16 4\ndirect\n0.750000 0.500000 0.673641 In\n0.750000 0.000000 0.826359 In\n0.250000 0.500000 0.326359 In\n0.250000 0.000000 0.173641 In\n0.834479 0.319258 0.535666 I\n0.665521 0.680742 0.535666 I\n0.834479 0.180742 0.964334 I\n0.665521 0.819258 0.964334 I\n0.165521 0.680742 0.464334 I\n0.334479 0.319258 0.464334 I\n0.165521 0.819258 0.035666 I\n0.334479 0.180742 0.035666 I\n0.478867 0.444587 0.822116 I\n0.021133 0.555413 0.822116 I\n0.478867 0.055413 0.677884 I\n0.021133 0.944587 0.677884 I\n0.521133 0.555413 0.177884 I\n0.978867 0.444587 0.177884 I\n0.521133 0.944587 0.322116 I\n0.978867 0.055413 0.322116 I\n0.172648 0.250000 0.750000 N\n0.327352 0.750000 0.750000 N\n0.827352 0.750000 0.250000 N\n0.672648 0.250000 0.250000 N\n",
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},
{
"id": "mp-1042742",
"created_at": "2022-09-04T14:47:08.009549Z",
"structure_string": "Sr4 Al2 Fe2 Cu4 O14\n1.0\n2.654633 11.903877 0.000000\n-2.654633 11.903877 0.000000\n0.000000 1.224399 5.267036\nSr Al Fe Cu O\n4 2 2 4 14\ndirect\n0.633834 0.664362 0.361230 Sr\n0.335638 0.366166 0.638770 Sr\n0.133403 0.164885 0.832192 Sr\n0.835115 0.866597 0.167808 Sr\n0.984057 0.015943 0.000000 Al\n0.488371 0.511629 0.500000 Al\n0.775877 0.724532 0.812837 Fe\n0.275468 0.224123 0.187163 Fe\n0.041477 0.075544 0.438050 Cu\n0.924456 0.958523 0.561950 Cu\n0.539741 0.577722 0.942321 Cu\n0.422278 0.460259 0.057679 Cu\n0.642190 0.858290 0.147253 O\n0.141710 0.357810 0.852747 O\n0.355780 0.751644 0.623579 O\n0.248356 0.644220 0.376421 O\n0.852998 0.252292 0.764416 O\n0.747708 0.147002 0.235584 O\n0.712777 0.397187 0.267903 O\n0.602813 0.287223 0.732097 O\n0.210661 0.901187 0.117760 O\n0.098813 0.789339 0.882240 O\n0.636584 0.709425 0.790887 O\n0.290575 0.363416 0.209113 O\n0.135062 0.211262 0.356743 O\n0.788738 0.864938 0.643257 O\n",
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"formula_full": "Sr4 Al2 Fe2 Cu4 O14",
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{
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"created_at": "2022-09-04T14:39:46.550453Z",
"structure_string": "Ho1 Al6 Fe6\n1.0\n-2.497181 4.243081 4.326076\n2.497181 -4.243081 4.326076\n2.497181 4.243081 -4.326076\nHo Al Fe\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Ho\n0.347012 0.347012 0.000000 Al\n0.652988 0.652988 0.000000 Al\n0.663824 0.000000 0.663824 Al\n0.336176 0.000000 0.336176 Al\n0.806075 0.306075 0.500000 Al\n0.193925 0.693925 0.500000 Al\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.238198 0.500000 0.738198 Fe\n0.761802 0.500000 0.261802 Fe\n",
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"density": 5.994447244366802,
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"volume": 183.35192777599536,
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{
"id": "mp-772240",
"created_at": "2022-09-04T14:40:03.936933Z",
"structure_string": "Li4 Mn2 H8 S4 O20\n1.0\n13.073220 0.000000 0.000000\n0.000000 5.484638 0.000000\n0.000000 1.030224 5.406676\nLi Mn H S O\n4 2 8 4 20\ndirect\n0.113126 0.270165 0.403294 Li\n0.386874 0.770165 0.403294 Li\n0.613126 0.229835 0.596706 Li\n0.886874 0.729835 0.596706 Li\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.293335 0.522039 0.108106 H\n0.206665 0.022039 0.108106 H\n0.343369 0.332287 0.328351 H\n0.156631 0.832287 0.328351 H\n0.843369 0.167713 0.671649 H\n0.656631 0.667713 0.671649 H\n0.793335 0.977961 0.891894 H\n0.706665 0.477961 0.891894 H\n0.883655 0.446601 0.241116 S\n0.616345 0.946601 0.241116 S\n0.383655 0.053399 0.758884 S\n0.116345 0.553399 0.758884 S\n0.330054 0.017414 0.997746 O\n0.169946 0.517414 0.997746 O\n0.549203 0.167634 0.255803 O\n0.356124 0.493307 0.212255 O\n0.950223 0.218748 0.272498 O\n0.950797 0.667634 0.255803 O\n0.143876 0.993307 0.212255 O\n0.549777 0.718748 0.272498 O\n0.813314 0.424086 0.457343 O\n0.313314 0.075914 0.542657 O\n0.686686 0.924086 0.457343 O\n0.186686 0.575914 0.542657 O\n0.450223 0.281252 0.727502 O\n0.856124 0.006693 0.787745 O\n0.049203 0.332366 0.744197 O\n0.049777 0.781252 0.727502 O\n0.643876 0.506693 0.787745 O\n0.450797 0.832366 0.744197 O\n0.830054 0.482586 0.002254 O\n0.669946 0.982586 0.002254 O\n",
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"formula_full": "Li4 Mn2 H8 S4 O20",
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"energy": -239.93016009,
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{
"id": "mp-780414",
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"structure_string": "Na12 Mn4 B8 P2 O32\n1.0\n0.000000 6.975957 6.975957\n6.975957 0.000000 6.975957\n6.975957 6.975957 0.000000\nNa Mn B P O\n12 4 8 2 32\ndirect\n0.785457 0.214543 0.785457 Na\n0.214543 0.214543 0.785457 Na\n0.214543 0.785457 0.785457 Na\n0.035457 0.464543 0.035457 Na\n0.785457 0.214543 0.214543 Na\n0.785457 0.785457 0.214543 Na\n0.464543 0.464543 0.035457 Na\n0.464543 0.035457 0.035457 Na\n0.214543 0.785457 0.214543 Na\n0.035457 0.035457 0.464543 Na\n0.035457 0.464543 0.464543 Na\n0.464543 0.035457 0.464543 Na\n0.625000 0.625000 0.625000 Mn\n0.625000 0.125000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.414621 0.414621 0.756136 B\n0.835379 0.835379 0.835379 B\n0.835379 0.493864 0.835379 B\n0.493864 0.835379 0.835379 B\n0.756136 0.414621 0.414621 B\n0.414621 0.756136 0.414621 B\n0.414621 0.414621 0.414621 B\n0.835379 0.835379 0.493864 B\n0.250000 0.250000 0.250000 P\n0.000000 0.000000 0.000000 P\n0.534365 0.443379 0.762983 O\n0.443379 0.259273 0.762983 O\n0.259273 0.534365 0.762983 O\n0.990727 0.806621 0.715635 O\n0.442643 0.185786 0.185786 O\n0.990727 0.487017 0.806621 O\n0.806621 0.487017 0.715635 O\n0.185786 0.442643 0.185786 O\n0.185786 0.185786 0.185786 O\n0.715635 0.990727 0.806621 O\n0.806621 0.715635 0.990727 O\n0.185786 0.185786 0.442643 O\n0.487017 0.990727 0.715635 O\n0.715635 0.487017 0.990727 O\n0.487017 0.715635 0.806621 O\n0.762983 0.443379 0.259273 O\n0.487017 0.806621 0.990727 O\n0.762983 0.534365 0.443379 O\n0.534365 0.762983 0.259273 O\n0.762983 0.259273 0.534365 O\n0.064214 0.064214 0.807357 O\n0.443379 0.534365 0.259273 O\n0.534365 0.259273 0.443379 O\n0.064214 0.064214 0.064214 O\n0.064214 0.807357 0.064214 O\n0.443379 0.762983 0.534365 O\n0.259273 0.762983 0.443379 O\n0.807357 0.064214 0.064214 O\n0.259273 0.443379 0.534365 O\n0.990727 0.715635 0.487017 O\n0.806621 0.990727 0.487017 O\n0.715635 0.806621 0.487017 O\n",
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"formula_full": "Na12 Mn4 B8 P2 O32",
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{
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"created_at": "2022-09-04T14:48:17.917275Z",
"structure_string": "Pr1 Y1 Co6 Ni4\n1.0\n3.957057 0.000000 0.000000\n0.000000 5.002267 0.000000\n0.000000 0.000000 8.558205\nPr Y Co Ni\n1 1 6 4\ndirect\n0.000000 0.500000 0.000000 Pr\n0.000000 0.000000 0.500000 Y\n0.000000 0.500000 0.341000 Co\n0.000000 0.000000 0.834353 Co\n0.000000 0.000000 0.165647 Co\n0.000000 0.500000 0.659000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.752819 0.253750 Ni\n0.500000 0.247181 0.746250 Ni\n0.500000 0.247181 0.253750 Ni\n0.500000 0.752819 0.746250 Ni\n",
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{
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"structure_string": "Na4 W4 O8\n1.0\n-3.157611 3.157611 5.746393\n3.157611 -3.157611 5.746393\n3.157611 3.157611 -5.746393\nNa W O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Na\n0.375000 0.625000 0.750000 Na\n0.375000 0.625000 0.250000 Na\n0.375000 0.125000 0.750000 Na\n0.375000 0.125000 0.250000 W\n0.875000 0.125000 0.750000 W\n0.875000 0.125000 0.250000 W\n0.875000 0.625000 0.750000 W\n0.172576 0.366020 0.216250 O\n0.149770 0.956327 0.783750 O\n0.116020 0.399770 0.693443 O\n0.577424 0.883980 0.283750 O\n0.706327 0.422576 0.306557 O\n0.600230 0.293673 0.716250 O\n0.633980 0.850230 0.806557 O\n0.043673 0.827424 0.193443 O\n",
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{
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"structure_string": "Rb4 Mn2 H24 Se4 O28\n1.0\n13.062212 0.000000 0.000000\n0.000000 7.003774 0.000000\n0.000000 2.934921 9.056752\nRb Mn H Se O\n4 2 24 4 28\ndirect\n0.122889 0.681856 0.579240 Rb\n0.622889 0.318144 0.920760 Rb\n0.877111 0.318144 0.420760 Rb\n0.377111 0.681856 0.079240 Rb\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.433638 0.543006 0.703750 H\n0.933638 0.456994 0.796250 H\n0.566362 0.456994 0.296250 H\n0.066362 0.543006 0.203750 H\n0.233994 0.143471 0.117725 H\n0.733994 0.856529 0.382275 H\n0.766006 0.856529 0.882275 H\n0.266006 0.143471 0.617725 H\n0.417354 0.073466 0.245595 H\n0.917354 0.926534 0.254405 H\n0.582646 0.926534 0.754405 H\n0.082646 0.073466 0.745595 H\n0.328394 0.002337 0.369748 H\n0.828394 0.997663 0.130252 H\n0.671606 0.997663 0.630252 H\n0.171606 0.002337 0.869748 H\n0.553092 0.652283 0.346273 H\n0.053092 0.347717 0.153727 H\n0.446908 0.347717 0.653727 H\n0.946908 0.652283 0.846273 H\n0.605249 0.676834 0.564696 H\n0.105249 0.323166 0.935304 H\n0.394751 0.323166 0.435304 H\n0.894751 0.676834 0.064696 H\n0.303532 0.227285 0.985553 Se\n0.803532 0.772715 0.514447 Se\n0.696468 0.772715 0.014447 Se\n0.196468 0.227285 0.485553 Se\n0.257248 0.454903 0.903348 O\n0.757248 0.545097 0.596652 O\n0.742752 0.545097 0.096652 O\n0.242752 0.454903 0.403348 O\n0.418652 0.220083 0.064555 O\n0.918652 0.779917 0.435445 O\n0.581348 0.779917 0.935445 O\n0.081348 0.220083 0.564555 O\n0.451431 0.398299 0.739834 O\n0.951431 0.601701 0.760166 O\n0.548569 0.601701 0.260166 O\n0.048569 0.398299 0.239834 O\n0.290260 0.063238 0.890060 O\n0.790260 0.936762 0.609940 O\n0.709740 0.936762 0.109940 O\n0.209740 0.063238 0.390060 O\n0.436806 0.236413 0.515173 O\n0.936806 0.763587 0.984827 O\n0.563194 0.763587 0.484827 O\n0.063194 0.236413 0.015173 O\n0.401442 0.974838 0.345183 O\n0.901442 0.025162 0.154817 O\n0.598558 0.025162 0.654817 O\n0.098558 0.974838 0.845183 O\n0.427172 0.806784 0.643679 O\n0.927172 0.193216 0.856321 O\n0.572828 0.193216 0.356321 O\n0.072828 0.806784 0.143679 O\n",
"nsites": 62,
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"elements": [
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"H",
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"O"
],
"chemical_system": "H-Mn-O-Rb-Se",
"density": 2.4846530742129267,
"density_atomic": 0.07482907247219664,
"volume": 828.5549713720775,
"volume_molar": 8.047862362903905,
"formula_full": "Rb4 Mn2 H24 Se4 O28",
"formula_reduced": "Rb2MnH12(SeO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -326.56989707,
"energy_per_atom": -5.267256404354839,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.99789707,
"band_gap": 0.7669999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.1219209,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.655000Z",
"spacegroup": 14
},
{
"id": "mp-1093584",
"created_at": "2022-09-04T14:41:33.986460Z",
"structure_string": "Cr1 Re1 W2\n1.0\n-5.205591 5.403384 7.640803\n5.205591 -5.403384 7.640803\n5.205591 5.403384 -7.640803\nCr Re W\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Re\n0.000000 0.276974 0.276974 W\n0.000000 0.723026 0.723026 W\n",
"nsites": 4,
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"elements": [
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"Re",
"W"
],
"chemical_system": "Cr-Re-W",
"density": 1.1703157965811615,
"density_atomic": 0.00465291503466517,
"volume": 859.6761321019578,
"volume_molar": 129.42726688825863,
"formula_full": "Cr1 Re1 W2",
"formula_reduced": "CrReW2",
"formula_anonymous": "ABC2",
"energy": -27.98664932,
"energy_per_atom": -6.99666233,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -27.98664932,
"band_gap": 0.0125999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.1309709,
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"updated_at": "2021-11-28T01:35:28.518000Z",
"spacegroup": 71
},
{
"id": "mp-754017",
"created_at": "2022-09-04T14:47:26.134233Z",
"structure_string": "Li4 Fe2 Co3 Cu3 O16\n1.0\n2.877480 5.046448 0.000000\n-2.877480 5.046448 0.000000\n0.000000 0.300845 9.399038\nLi Fe Co Cu O\n4 2 3 3 16\ndirect\n0.667000 0.667000 0.892497 Li\n0.998725 0.998725 0.997501 Li\n0.000586 0.000586 0.494902 Li\n0.336451 0.336451 0.393867 Li\n0.665997 0.665997 0.492196 Fe\n0.330083 0.330083 0.992678 Fe\n0.830176 0.830176 0.212930 Co\n0.662134 0.168804 0.713290 Co\n0.168804 0.662134 0.713290 Co\n0.830324 0.338467 0.214376 Cu\n0.338467 0.830324 0.214376 Cu\n0.168570 0.168570 0.714448 Cu\n0.827641 0.322515 0.601669 O\n0.520579 0.520579 0.341879 O\n0.672886 0.672886 0.109404 O\n0.992805 0.992805 0.305701 O\n0.993917 0.993917 0.808676 O\n0.322515 0.827641 0.601669 O\n0.966440 0.530118 0.338743 O\n0.530118 0.966440 0.338743 O\n0.159857 0.159857 0.096283 O\n0.841043 0.841043 0.609467 O\n0.494232 0.038664 0.835534 O\n0.038664 0.494232 0.835534 O\n0.338902 0.338902 0.609296 O\n0.669258 0.151006 0.101324 O\n0.481219 0.481219 0.826391 O\n0.151006 0.669258 0.101324 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Fe",
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-Fe-Li-O",
"density": 4.640822301956165,
"density_atomic": 0.10257617819054811,
"volume": 272.9678614852124,
"volume_molar": 5.870896017214756,
"formula_full": "Li4 Fe2 Co3 Cu3 O16",
"formula_reduced": "Li4Fe2Co3Cu3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -175.74709561,
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"updated_at": "2021-11-28T01:38:11.264000Z",
"spacegroup": 8
}
]
}