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"results": [
{
"id": "mp-1183014",
"created_at": "2022-09-04T14:40:16.563315Z",
"structure_string": "Ag4 Te2 O12\n1.0\n8.041332 2.777346 0.007187\n0.007348 2.795196 6.161178\n8.053535 0.019813 6.166903\nAg Te O\n4 2 12\ndirect\n0.892269 0.654269 0.778224 Ag\n0.697007 0.657700 0.630184 Ag\n0.469178 0.574609 0.358009 Ag\n0.618915 0.236501 0.551967 Ag\n0.229154 0.277077 0.264856 Te\n0.983778 0.020791 0.020684 Te\n0.620886 0.359420 0.928731 O\n0.096763 0.923364 0.378147 O\n0.319425 0.158892 0.629286 O\n0.870673 0.647912 0.152901 O\n0.457209 0.571244 0.136594 O\n0.879466 0.254008 0.526478 O\n0.112239 0.415160 0.792645 O\n0.721770 0.908985 0.370206 O\n0.167827 0.025320 0.543214 O\n0.276309 0.481985 0.996492 O\n0.704685 0.986409 0.082307 O\n0.253179 0.004595 0.972312 O\n",
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"density": 5.302684615502771,
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"volume": 275.154692589461,
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"formula_full": "Ag4 Te2 O12",
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"spacegroup": 9
},
{
"id": "mp-1195872",
"created_at": "2022-09-04T14:40:16.569969Z",
"structure_string": "Sm24 Ga16\n1.0\n-5.934467 5.934467 7.638701\n5.934467 -5.934467 7.638701\n5.934467 5.934467 -7.638701\nSm Ga\n24 16\ndirect\n0.148305 0.648305 0.500000 Sm\n0.648305 0.148305 0.500000 Sm\n0.851695 0.351695 0.500000 Sm\n0.351695 0.851695 0.500000 Sm\n0.668273 0.168273 0.836545 Sm\n0.331727 0.831727 0.163455 Sm\n0.168273 0.331727 0.500000 Sm\n0.831727 0.668273 0.500000 Sm\n0.066564 0.931385 0.270024 Sm\n0.661361 0.796540 0.729976 Sm\n0.566564 0.296540 0.135179 Sm\n0.161361 0.431385 0.864821 Sm\n0.796540 0.066564 0.135179 Sm\n0.931385 0.661361 0.864821 Sm\n0.431385 0.566564 0.270024 Sm\n0.296540 0.161361 0.729976 Sm\n0.933436 0.068615 0.729976 Sm\n0.338639 0.203460 0.270024 Sm\n0.433436 0.703460 0.864821 Sm\n0.838639 0.568615 0.135179 Sm\n0.203460 0.933436 0.864821 Sm\n0.068615 0.338639 0.135179 Sm\n0.568615 0.433436 0.729976 Sm\n0.703460 0.838639 0.270024 Sm\n0.750000 0.750000 0.000000 Ga\n0.250000 0.250000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.115836 0.615836 0.731672 Ga\n0.884164 0.384164 0.268328 Ga\n0.615836 0.884164 0.500000 Ga\n0.384164 0.115836 0.500000 Ga\n0.879497 0.379497 0.856418 Ga\n0.523079 0.023079 0.143582 Ga\n0.379497 0.523079 0.500000 Ga\n0.023079 0.879497 0.500000 Ga\n0.120503 0.620503 0.143582 Ga\n0.476921 0.976921 0.856418 Ga\n0.620503 0.476921 0.500000 Ga\n0.976921 0.120503 0.500000 Ga\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Sm",
"Ga"
],
"chemical_system": "Ga-Sm",
"density": 7.290128233134893,
"density_atomic": 0.037172096058056776,
"volume": 1076.0759882231687,
"volume_molar": 16.200702673840063,
"formula_full": "Sm24 Ga16",
"formula_reduced": "Sm3Ga2",
"formula_anonymous": "A2B3",
"energy": -181.75105934,
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"band_gap": 0.0163000000000002,
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"updated_at": "2021-11-28T01:34:53.628000Z",
"spacegroup": 140
},
{
"id": "mp-1097276",
"created_at": "2022-09-04T14:40:16.802960Z",
"structure_string": "La1 Ag2 Au1\n1.0\n-5.530826 6.240619 8.778548\n5.530826 -6.240619 8.778548\n5.530826 6.240619 -8.778548\nLa Ag Au\n1 2 1\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.262191 0.262191 Ag\n0.000000 0.737809 0.737809 Ag\n0.000000 0.500000 0.500000 Au\n",
"nsites": 4,
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"elements": [
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"Ag",
"Au"
],
"chemical_system": "Ag-Au-La",
"density": 0.7557526088063532,
"density_atomic": 0.003300347325934865,
"volume": 1211.9936494462593,
"volume_molar": 182.46990892978673,
"formula_full": "La1 Ag2 Au1",
"formula_reduced": "LaAg2Au",
"formula_anonymous": "ABC2",
"energy": -7.8934653,
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"updated_at": "2021-11-28T01:34:56.911000Z",
"spacegroup": 71
},
{
"id": "mp-1029804",
"created_at": "2022-09-04T14:40:16.576700Z",
"structure_string": "K16 Mn16 N32\n1.0\n5.656128 0.000000 0.000000\n0.000000 11.336697 0.000000\n0.000000 0.000000 15.564761\nK Mn N\n16 16 32\ndirect\n0.248820 0.000098 0.433688 K\n0.748820 0.499902 0.566312 K\n0.751180 0.500098 0.066312 K\n0.251180 0.999902 0.933688 K\n0.751180 0.999902 0.566312 K\n0.251180 0.500098 0.433688 K\n0.248820 0.499902 0.933688 K\n0.748820 0.000098 0.066312 K\n0.350804 0.252136 0.308433 K\n0.850804 0.247864 0.691567 K\n0.649196 0.752136 0.191567 K\n0.149196 0.747864 0.808433 K\n0.649196 0.747864 0.691567 K\n0.149196 0.752136 0.308433 K\n0.350804 0.247864 0.808433 K\n0.850804 0.252136 0.191567 K\n0.748858 0.002751 0.314424 Mn\n0.248858 0.497249 0.685576 Mn\n0.251142 0.502751 0.185576 Mn\n0.751142 0.997249 0.814424 Mn\n0.251142 0.997249 0.685576 Mn\n0.751142 0.502751 0.314424 Mn\n0.748858 0.497249 0.814424 Mn\n0.248858 0.002751 0.185576 Mn\n0.815026 0.253091 0.440164 Mn\n0.315026 0.246909 0.559836 Mn\n0.184974 0.753091 0.059836 Mn\n0.684974 0.746909 0.940164 Mn\n0.184974 0.746909 0.559836 Mn\n0.684974 0.753091 0.440164 Mn\n0.815026 0.246909 0.940164 Mn\n0.315026 0.253091 0.059836 Mn\n0.108054 0.253119 0.475718 N\n0.608054 0.246881 0.524282 N\n0.891946 0.753119 0.024282 N\n0.391946 0.746881 0.975718 N\n0.891946 0.746881 0.524282 N\n0.391946 0.753119 0.475718 N\n0.108054 0.246881 0.975718 N\n0.608054 0.253119 0.024282 N\n0.757944 0.380858 0.382188 N\n0.257944 0.119142 0.617812 N\n0.242056 0.880858 0.117812 N\n0.742056 0.619142 0.882188 N\n0.242056 0.619142 0.617812 N\n0.742056 0.880858 0.382188 N\n0.757944 0.119142 0.882188 N\n0.257944 0.380858 0.117812 N\n0.766748 0.131009 0.375122 N\n0.266748 0.368991 0.624878 N\n0.233252 0.631009 0.124878 N\n0.733252 0.868991 0.875122 N\n0.233252 0.868991 0.624878 N\n0.733252 0.631009 0.375122 N\n0.766748 0.368991 0.875122 N\n0.266748 0.131009 0.124878 N\n0.506553 0.499569 0.247122 N\n0.006553 0.000431 0.752878 N\n0.493447 0.999569 0.252878 N\n0.993447 0.500431 0.747122 N\n0.493447 0.500431 0.752878 N\n0.993447 0.999569 0.247122 N\n0.506553 0.000431 0.747122 N\n0.006553 0.499569 0.252878 N\n",
"nsites": 64,
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"elements": [
"K",
"Mn",
"N"
],
"chemical_system": "K-Mn-N",
"density": 3.2490600018950166,
"density_atomic": 0.06412564541076049,
"volume": 998.0406370968172,
"volume_molar": 9.391158126245486,
"formula_full": "K16 Mn16 N32",
"formula_reduced": "KMnN2",
"formula_anonymous": "ABC2",
"energy": -460.49095797,
"energy_per_atom": -7.19517121828125,
"energy_above_hull": null,
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"energy_uncorrected": -448.93895797,
"band_gap": 0.0642,
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"updated_at": "2021-11-28T01:35:01.870000Z",
"spacegroup": 61
},
{
"id": "mp-1213279",
"created_at": "2022-09-04T14:40:16.578499Z",
"structure_string": "H20 Pb4 C8 S4 N24 Cl4\n1.0\n11.932608 0.000000 0.000000\n0.000000 7.596597 0.000000\n0.000000 2.502514 9.344454\nH Pb C S N Cl\n20 4 8 4 24 4\ndirect\n0.578274 0.849285 0.849397 H\n0.421726 0.150715 0.150603 H\n0.078274 0.650715 0.150603 H\n0.921726 0.349285 0.849397 H\n0.694855 0.921978 0.075469 H\n0.305145 0.078022 0.924531 H\n0.194855 0.578022 0.924531 H\n0.805145 0.421978 0.075469 H\n0.398482 0.356220 0.039929 H\n0.601518 0.643780 0.960071 H\n0.898482 0.143780 0.960071 H\n0.101518 0.856220 0.039929 H\n0.900571 0.756080 0.055249 H\n0.099429 0.243920 0.944751 H\n0.400571 0.743920 0.944751 H\n0.599429 0.256080 0.055249 H\n0.627327 0.806233 0.220598 H\n0.372673 0.193767 0.779402 H\n0.127327 0.693767 0.779402 H\n0.872673 0.306233 0.220598 H\n0.655167 0.562708 0.659291 Pb\n0.344833 0.437292 0.340709 Pb\n0.155167 0.937292 0.340709 Pb\n0.844833 0.062708 0.659291 Pb\n0.896053 0.857547 0.234469 C\n0.103947 0.142453 0.765531 C\n0.396053 0.642453 0.765531 C\n0.603947 0.357547 0.234469 C\n0.766723 0.903486 0.384475 C\n0.233277 0.096514 0.615525 C\n0.266723 0.596514 0.615525 C\n0.733277 0.403486 0.384475 C\n0.637974 0.912972 0.461142 S\n0.362026 0.087028 0.538858 S\n0.137974 0.587028 0.538858 S\n0.862026 0.412972 0.461142 S\n0.701905 0.813344 0.165522 N\n0.298095 0.186656 0.834478 N\n0.201905 0.686656 0.834478 N\n0.798095 0.313344 0.165522 N\n0.947845 0.906315 0.340717 N\n0.052155 0.093685 0.659283 N\n0.447845 0.593685 0.659283 N\n0.552155 0.406315 0.340717 N\n0.783023 0.857870 0.255394 N\n0.216977 0.142130 0.744606 N\n0.283023 0.642130 0.744606 N\n0.716977 0.357870 0.255394 N\n0.945665 0.823672 0.117225 N\n0.054335 0.176328 0.882775 N\n0.445665 0.676328 0.882775 N\n0.554335 0.323672 0.117225 N\n0.437859 0.288429 0.132357 N\n0.562141 0.711571 0.867643 N\n0.937859 0.211571 0.867643 N\n0.062141 0.788429 0.132357 N\n0.866440 0.932133 0.435536 N\n0.133560 0.067867 0.564464 N\n0.366440 0.567867 0.564464 N\n0.633560 0.432133 0.435536 N\n0.353706 0.842569 0.138680 Cl\n0.646294 0.157431 0.861320 Cl\n0.853706 0.657431 0.861320 Cl\n0.146294 0.342569 0.138680 Cl\n",
"nsites": 64,
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"elements": [
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"Pb",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Pb-S",
"density": 3.041095895259829,
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"volume_molar": 7.97038537305075,
"formula_full": "H20 Pb4 C8 S4 N24 Cl4",
"formula_reduced": "H5PbC2SN6Cl",
"formula_anonymous": "ABCD2E5F6",
"energy": -398.11809504,
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"updated_at": "2021-11-28T01:34:55.001000Z",
"spacegroup": 14
},
{
"id": "mp-1095623",
"created_at": "2022-09-04T14:40:16.579051Z",
"structure_string": "Al1 Hg3 O2 F6\n1.0\n4.109240 -3.707822 0.000000\n4.109240 3.707822 0.000000\n0.763622 0.000000 5.481850\nAl Hg O F\n1 3 2 6\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 0.000000 0.500000 Hg\n0.626411 0.626411 0.626411 O\n0.373589 0.373589 0.373589 O\n0.135348 0.784687 0.784687 F\n0.784687 0.135348 0.784687 F\n0.784687 0.784687 0.135348 F\n0.864652 0.215313 0.215313 F\n0.215313 0.864652 0.215313 F\n0.215313 0.215313 0.864652 F\n",
"nsites": 12,
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"elements": [
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"Hg",
"O",
"F"
],
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"density": 7.7013697396343,
"density_atomic": 0.07183626083844039,
"volume": 167.04655643182733,
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"formula_full": "Al1 Hg3 O2 F6",
"formula_reduced": "AlHg3(OF3)2",
"formula_anonymous": "AB2C3D6",
"energy": -50.89207474,
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"updated_at": "2021-11-28T01:34:56.063000Z",
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},
{
"id": "mp-1184750",
"created_at": "2022-09-04T14:40:16.581383Z",
"structure_string": "Ho1 Er1 Cu2\n1.0\n0.000000 3.398176 3.398176\n3.398176 0.000000 3.398176\n3.398176 3.398176 0.000000\nHo Er Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Er\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n",
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],
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"formula_full": "Ho1 Er1 Cu2",
"formula_reduced": "HoErCu2",
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"updated_at": "2021-11-28T01:34:53.019000Z",
"spacegroup": 225
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{
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{
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"structure_string": "Mg1 Ga5\n1.0\n5.077231 -2.582898 0.000000\n5.077231 2.582898 0.000000\n3.763254 0.000000 4.276394\nMg Ga\n1 5\ndirect\n0.500000 0.500000 0.500000 Mg\n0.331841 0.000000 0.668159 Ga\n0.165773 0.165773 0.165773 Ga\n0.668159 0.331841 0.000000 Ga\n0.000000 0.668159 0.331841 Ga\n0.834227 0.834227 0.834227 Ga\n",
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{
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{
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"structure_string": "Ce2 Mn2 Se2 O3\n1.0\n-2.075738 2.075738 9.455766\n2.075738 -2.075738 9.455766\n2.075738 2.075738 -9.455766\nCe Mn Se O\n2 2 2 3\ndirect\n0.311324 0.311324 0.000000 Ce\n0.688676 0.688676 0.000000 Ce\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.897916 0.897916 0.000000 Se\n0.102084 0.102084 0.000000 Se\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:40:16.603041Z",
"structure_string": "Li6 Fe4 O12\n1.0\n4.943528 0.000000 0.000000\n0.000000 4.961009 0.000000\n0.000000 0.000000 8.376327\nLi Fe O\n6 4 12\ndirect\n0.000000 0.000000 0.773942 Li\n0.000000 0.000000 0.069348 Li\n0.000000 0.500000 0.720772 Li\n0.500000 0.000000 0.220772 Li\n0.500000 0.500000 0.273942 Li\n0.500000 0.500000 0.569348 Li\n0.000000 0.500000 0.101478 Fe\n0.500000 0.000000 0.601478 Fe\n0.000000 0.000000 0.413252 Fe\n0.500000 0.500000 0.913252 Fe\n0.149268 0.757900 0.247514 O\n0.171058 0.705150 0.927216 O\n0.185399 0.793029 0.586713 O\n0.314601 0.293029 0.086713 O\n0.328942 0.205150 0.427216 O\n0.350732 0.257900 0.747514 O\n0.649268 0.742100 0.747514 O\n0.671058 0.794850 0.427216 O\n0.685399 0.706971 0.086713 O\n0.814601 0.206971 0.586713 O\n0.828942 0.294850 0.927216 O\n0.850732 0.242100 0.247514 O\n",
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}