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"results": [
{
"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": [
"H",
"Pb",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Pb-S",
"density": 3.041095895259829,
"density_atomic": 0.07555645653423355,
"volume": 847.048722712433,
"volume_molar": 7.97038537305075,
"formula_full": "H20 Pb4 C8 S4 N24 Cl4",
"formula_reduced": "H5PbC2SN6Cl",
"formula_anonymous": "ABCD2E5F6",
"energy": -398.11809504,
"energy_per_atom": -6.220595235,
"energy_above_hull": null,
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"energy_uncorrected": -384.98609504,
"band_gap": 3.0812,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0044348,
"is_theoretical": true,
"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,
"nelements": 4,
"elements": [
"Al",
"Hg",
"O",
"F"
],
"chemical_system": "Al-F-Hg-O",
"density": 7.7013697396343,
"density_atomic": 0.07183626083844039,
"volume": 167.04655643182733,
"volume_molar": 8.383148969214563,
"formula_full": "Al1 Hg3 O2 F6",
"formula_reduced": "AlHg3(OF3)2",
"formula_anonymous": "AB2C3D6",
"energy": -50.89207474,
"energy_per_atom": -4.241006228333333,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:56.063000Z",
"spacegroup": 166
},
{
"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",
"nsites": 4,
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"elements": [
"Ho",
"Er",
"Cu"
],
"chemical_system": "Cu-Er-Ho",
"density": 9.717628203206294,
"density_atomic": 0.05096738958447322,
"volume": 78.48155521817358,
"volume_molar": 11.815674314688847,
"formula_full": "Ho1 Er1 Cu2",
"formula_reduced": "HoErCu2",
"formula_anonymous": "ABC2",
"energy": -18.38368292,
"energy_per_atom": -4.59592073,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:53.019000Z",
"spacegroup": 225
},
{
"id": "mp-704115",
"created_at": "2022-09-04T14:40:16.588029Z",
"structure_string": "Cr8 P16 Pb12 O64\n1.0\n9.110496 0.000000 0.000000\n0.000000 9.110496 0.000000\n0.000000 0.000000 16.750986\nCr P Pb O\n8 16 12 64\ndirect\n0.265206 0.500611 0.879013 Cr\n0.999389 0.765206 0.129013 Cr\n0.734794 0.499389 0.379013 Cr\n0.499389 0.734794 0.620987 Cr\n0.500611 0.265206 0.120987 Cr\n0.000611 0.234794 0.629013 Cr\n0.234794 0.000611 0.370987 Cr\n0.765206 0.999389 0.870987 Cr\n0.273774 0.454677 0.679590 P\n0.005241 0.724691 0.328740 P\n0.773774 0.045323 0.070410 P\n0.454677 0.273774 0.320410 P\n0.224691 0.494759 0.078740 P\n0.726226 0.545323 0.179590 P\n0.494759 0.224691 0.921260 P\n0.724691 0.005241 0.671260 P\n0.226226 0.954677 0.570410 P\n0.505241 0.775309 0.421260 P\n0.045323 0.773774 0.929590 P\n0.545323 0.726226 0.820410 P\n0.275309 0.994759 0.171260 P\n0.954677 0.226226 0.429590 P\n0.994759 0.275309 0.828740 P\n0.775309 0.505241 0.578740 P\n0.655836 0.922153 0.235732 Pb\n0.133834 0.133834 0.000000 Pb\n0.077847 0.344164 0.264268 Pb\n0.844164 0.422153 0.014268 Pb\n0.366166 0.633834 0.250000 Pb\n0.422153 0.844164 0.985732 Pb\n0.922153 0.655836 0.764268 Pb\n0.344164 0.077847 0.735732 Pb\n0.866166 0.866166 0.500000 Pb\n0.577847 0.155836 0.485732 Pb\n0.155836 0.577847 0.514268 Pb\n0.633834 0.366166 0.750000 Pb\n0.880104 0.176386 0.065718 O\n0.412695 0.133157 0.368960 O\n0.633157 0.087305 0.118960 O\n0.173421 0.625734 0.132817 O\n0.384934 0.096821 0.932683 O\n0.380104 0.323614 0.684282 O\n0.418672 0.663465 0.873494 O\n0.119896 0.823614 0.565718 O\n0.714378 0.453585 0.497522 O\n0.676386 0.619896 0.815718 O\n0.149541 0.926514 0.119961 O\n0.826579 0.374266 0.632817 O\n0.163465 0.081328 0.623494 O\n0.546415 0.285622 0.002478 O\n0.673421 0.874266 0.617183 O\n0.823614 0.119896 0.434282 O\n0.615066 0.903179 0.432683 O\n0.350459 0.426514 0.130039 O\n0.573486 0.649541 0.369961 O\n0.176386 0.880104 0.934282 O\n0.046415 0.214378 0.747522 O\n0.087305 0.633157 0.881040 O\n0.903179 0.615066 0.567317 O\n0.073486 0.850459 0.380039 O\n0.953585 0.785622 0.247522 O\n0.785622 0.953585 0.752478 O\n0.587305 0.866843 0.868960 O\n0.403179 0.884934 0.182683 O\n0.986065 0.730503 0.012009 O\n0.285622 0.546415 0.997522 O\n0.081328 0.163465 0.376506 O\n0.581328 0.336535 0.373494 O\n0.884934 0.403179 0.817317 O\n0.866843 0.587305 0.131040 O\n0.663465 0.418672 0.126506 O\n0.366843 0.912695 0.618960 O\n0.336535 0.581328 0.626506 O\n0.125734 0.326579 0.882817 O\n0.619896 0.676386 0.184282 O\n0.323614 0.380104 0.315718 O\n0.486065 0.769497 0.737991 O\n0.426514 0.350459 0.869961 O\n0.874266 0.673421 0.382817 O\n0.625734 0.173421 0.867183 O\n0.769497 0.486065 0.262009 O\n0.453585 0.714378 0.502478 O\n0.730503 0.986065 0.987991 O\n0.926514 0.149541 0.880039 O\n0.326579 0.125734 0.117183 O\n0.918672 0.836535 0.876506 O\n0.850459 0.073486 0.619961 O\n0.649541 0.573486 0.630039 O\n0.596821 0.115066 0.682683 O\n0.115066 0.596821 0.317317 O\n0.230503 0.513935 0.762009 O\n0.133157 0.412695 0.631040 O\n0.836535 0.918672 0.123494 O\n0.912695 0.366843 0.381040 O\n0.214378 0.046415 0.252478 O\n0.513935 0.230503 0.237991 O\n0.269497 0.013935 0.487991 O\n0.096821 0.384934 0.067317 O\n0.013935 0.269497 0.512009 O\n0.374266 0.826579 0.367183 O\n",
"nsites": 100,
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"elements": [
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"P",
"Pb",
"O"
],
"chemical_system": "Cr-O-P-Pb",
"density": 5.281224574191235,
"density_atomic": 0.07192428955818554,
"volume": 1390.350890002211,
"volume_molar": 8.372888765384591,
"formula_full": "Cr8 P16 Pb12 O64",
"formula_reduced": "Cr2P4Pb3O16",
"formula_anonymous": "A2B3C4D16",
"energy": -773.57886512,
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"updated_at": "2021-11-28T01:34:55.220000Z",
"spacegroup": 92
},
{
"id": "mp-1094638",
"created_at": "2022-09-04T14:40:16.588777Z",
"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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"volume": 112.16100349878458,
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"formula_full": "Mg1 Ga5",
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{
"id": "mp-569810",
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"structure_string": "Sr8 B4 I4 N8\n1.0\n4.239437 0.000000 0.000000\n0.000000 10.420519 0.000000\n0.000000 0.331244 13.408001\nSr B I N\n8 4 4 8\ndirect\n0.250000 0.804521 0.383397 Sr\n0.750000 0.648437 0.629415 Sr\n0.750000 0.604418 0.174698 Sr\n0.250000 0.924416 0.904372 Sr\n0.250000 0.395582 0.825302 Sr\n0.750000 0.195479 0.616603 Sr\n0.750000 0.075584 0.095628 Sr\n0.250000 0.351563 0.370585 Sr\n0.250000 0.839036 0.147283 B\n0.750000 0.583331 0.395534 B\n0.750000 0.160964 0.852717 B\n0.250000 0.416669 0.604466 B\n0.250000 0.347427 0.096175 I\n0.250000 0.921103 0.642029 I\n0.750000 0.652573 0.903825 I\n0.750000 0.078897 0.357971 I\n0.750000 0.477645 0.339647 N\n0.250000 0.305290 0.555193 N\n0.250000 0.522355 0.660353 N\n0.750000 0.268948 0.794757 N\n0.750000 0.694710 0.444807 N\n0.250000 0.731052 0.205243 N\n0.250000 0.947174 0.090533 N\n0.750000 0.052826 0.909467 N\n",
"nsites": 24,
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"formula_full": "Sr8 B4 I4 N8",
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"updated_at": "2021-11-28T01:34:48.942000Z",
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{
"id": "mp-1078566",
"created_at": "2022-09-04T14:40:16.594470Z",
"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",
"nsites": 9,
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"volume_molar": 10.904610868363674,
"formula_full": "Ce2 Mn2 Se2 O3",
"formula_reduced": "Ce2Mn2Se2O3",
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"energy": -73.93351100999999,
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{
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{
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"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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{
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}
]
}