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{
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"results": [
{
"id": "mp-775927",
"created_at": "2022-09-04T14:39:15.545264Z",
"structure_string": "Li8 V2 Te2 W4 O24\n1.0\n-5.554974 -3.005468 4.190816\n5.566328 -2.886536 4.287941\n0.725071 6.402820 4.365738\nLi V Te W O\n8 2 2 4 24\ndirect\n0.206965 0.787175 0.272464 Li\n0.707002 0.287130 0.272457 Li\n0.714177 0.776442 0.811772 Li\n0.214170 0.276446 0.811848 Li\n0.713995 0.289668 0.810207 Li\n0.213996 0.789660 0.810222 Li\n0.213344 0.299872 0.272957 Li\n0.713375 0.799900 0.273034 Li\n0.004110 0.009228 0.021434 V\n0.504232 0.509196 0.021750 V\n0.987000 0.513433 0.515872 Te\n0.486974 0.013462 0.515834 Te\n0.994957 0.002102 0.520665 W\n0.496320 0.997699 0.003209 W\n0.996455 0.497666 0.003242 W\n0.494895 0.502132 0.520655 W\n0.938282 0.756022 0.422321 O\n0.438204 0.256010 0.422314 O\n0.934213 0.933019 0.738931 O\n0.434118 0.433068 0.738805 O\n0.751074 0.946026 0.041598 O\n0.251164 0.446130 0.041539 O\n0.782059 0.068183 0.411299 O\n0.282009 0.568191 0.411281 O\n0.461864 0.751161 0.921863 O\n0.961777 0.251181 0.921829 O\n0.558573 0.073208 0.751913 O\n0.058642 0.573256 0.751991 O\n0.448458 0.911193 0.223110 O\n0.948461 0.411185 0.223095 O\n0.551651 0.241861 0.047938 O\n0.051684 0.741805 0.047998 O\n0.242393 0.909677 0.553501 O\n0.742355 0.409608 0.553475 O\n0.251728 0.036289 0.929379 O\n0.751728 0.536292 0.929415 O\n0.077464 0.047303 0.235589 O\n0.577597 0.547346 0.235837 O\n0.100054 0.221574 0.564887 O\n0.600082 0.721602 0.564872 O\n",
"nsites": 40,
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"elements": [
"Li",
"V",
"Te",
"W",
"O"
],
"chemical_system": "Li-O-Te-V-W",
"density": 5.725073409505768,
"density_atomic": 0.0900213438038426,
"volume": 444.33906793438234,
"volume_molar": 6.6896810306701315,
"formula_full": "Li8 V2 Te2 W4 O24",
"formula_reduced": "Li4VTe(WO6)2",
"formula_anonymous": "ABC2D4E12",
"energy": -297.90893405,
"energy_per_atom": -7.4477233512500005,
"energy_above_hull": null,
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"band_gap": 1.658,
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"is_magnetic": true,
"total_magnetization": 2.0012143,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.645000Z",
"spacegroup": 1
},
{
"id": "mp-1196673",
"created_at": "2022-09-04T14:39:27.461016Z",
"structure_string": "K4 Co2 H24 C8 O28\n1.0\n0.000000 -6.877070 0.000000\n-8.544936 0.000000 1.821151\n0.039730 0.000000 -12.484957\nK Co H C O\n4 2 24 8 28\ndirect\n0.651336 0.562793 0.887097 K\n0.848664 0.062793 0.387097 K\n0.348664 0.437207 0.112903 K\n0.151336 0.937207 0.612903 K\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.580623 0.901662 0.840835 H\n0.919377 0.401662 0.340835 H\n0.419377 0.098338 0.159165 H\n0.080623 0.598338 0.659165 H\n0.513278 0.789076 0.731177 H\n0.986722 0.289076 0.231177 H\n0.486722 0.210924 0.268823 H\n0.013278 0.710924 0.768823 H\n0.988559 0.679097 0.264231 H\n0.511441 0.179097 0.764231 H\n0.011441 0.320903 0.735769 H\n0.488559 0.820903 0.235769 H\n0.915568 0.576322 0.150582 H\n0.584432 0.076322 0.650582 H\n0.084432 0.423678 0.849418 H\n0.415568 0.923678 0.349418 H\n0.285055 0.070171 0.875847 H\n0.214945 0.570171 0.375847 H\n0.714945 0.929829 0.124153 H\n0.785055 0.429829 0.624153 H\n0.101297 0.166178 0.849370 H\n0.398703 0.666178 0.349370 H\n0.898703 0.833822 0.150630 H\n0.601297 0.333822 0.650630 H\n0.315981 0.815013 0.043454 C\n0.184019 0.315013 0.543454 C\n0.684019 0.184987 0.956546 C\n0.815981 0.684987 0.456546 C\n0.183545 0.703288 0.959539 C\n0.316455 0.203288 0.459539 C\n0.816455 0.296712 0.040461 C\n0.683545 0.796712 0.540461 C\n0.262331 0.958462 0.068460 O\n0.237669 0.458462 0.568460 O\n0.737669 0.041538 0.931540 O\n0.762331 0.541538 0.431540 O\n0.028864 0.764139 0.928854 O\n0.471136 0.264139 0.428854 O\n0.971136 0.235861 0.071146 O\n0.528864 0.735861 0.571146 O\n0.463271 0.759334 0.081238 O\n0.036729 0.259334 0.581238 O\n0.536729 0.240666 0.918762 O\n0.963271 0.740666 0.418762 O\n0.234341 0.562908 0.928979 O\n0.265659 0.062908 0.428979 O\n0.765659 0.437092 0.071021 O\n0.734341 0.937092 0.571021 O\n0.492259 0.813978 0.810714 O\n0.007741 0.313978 0.310714 O\n0.507741 0.186022 0.189286 O\n0.992259 0.686022 0.689286 O\n0.002250 0.665537 0.184055 O\n0.497750 0.165537 0.684055 O\n0.997750 0.334463 0.815945 O\n0.502250 0.834463 0.315945 O\n0.145339 0.061084 0.860233 O\n0.354661 0.561084 0.360233 O\n0.854661 0.938916 0.139767 O\n0.645339 0.438916 0.639767 O\n",
"nsites": 66,
"nelements": 5,
"elements": [
"K",
"Co",
"H",
"C",
"O"
],
"chemical_system": "C-Co-H-K-O",
"density": 1.9082009642937638,
"density_atomic": 0.09002005443496015,
"volume": 733.1699632295297,
"volume_molar": 6.689776847836746,
"formula_full": "K4 Co2 H24 C8 O28",
"formula_reduced": "K2CoH12(C2O7)2",
"formula_anonymous": "AB2C4D12E14",
"energy": -408.21030323,
"energy_per_atom": -6.18500459439394,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -385.69830323,
"band_gap": 1.2163,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.084000Z",
"spacegroup": 14
},
{
"id": "mp-1392273",
"created_at": "2022-09-04T14:43:19.282710Z",
"structure_string": "Ca2 Co4 O8\n1.0\n1.458120 6.976568 0.000000\n-1.458120 6.976568 0.000000\n0.000000 4.252634 7.644241\nCa Co O\n2 4 8\ndirect\n0.614320 0.614320 0.846371 Ca\n0.385680 0.385680 0.153629 Ca\n0.423496 0.423496 0.766012 Co\n0.834989 0.834989 0.515780 Co\n0.165011 0.165011 0.484220 Co\n0.576504 0.576504 0.233988 Co\n0.122382 0.122382 0.307459 O\n0.572888 0.572888 0.617551 O\n0.427112 0.427112 0.382449 O\n0.877618 0.877618 0.692541 O\n0.939613 0.939613 0.909114 O\n0.230905 0.230905 0.636610 O\n0.060387 0.060387 0.090886 O\n0.769095 0.769095 0.363390 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Co",
"O"
],
"chemical_system": "Ca-Co-O",
"density": 4.739353509829813,
"density_atomic": 0.09001783650863386,
"volume": 155.52473313060818,
"volume_molar": 6.689941675528271,
"formula_full": "Ca2 Co4 O8",
"formula_reduced": "Ca(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -96.05674188,
"energy_per_atom": -6.861195848571429,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -84.00874188,
"band_gap": 1.0030000000000006,
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"total_magnetization": 0.0004589,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.259000Z",
"spacegroup": 12
},
{
"id": "mp-1095339",
"created_at": "2022-09-04T14:43:49.321450Z",
"structure_string": "Dy2 Nb2 O8\n1.0\n-2.906075 2.906075 3.946220\n2.906075 -2.906075 3.946220\n2.906075 2.906075 -3.946220\nDy Nb O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Dy\n0.750000 0.250000 0.500000 Dy\n0.500000 0.500000 0.000000 Nb\n0.250000 0.750000 0.500000 Nb\n0.349411 0.135223 0.527521 O\n0.607702 0.821889 0.472479 O\n0.885223 0.857702 0.285812 O\n0.571889 0.599411 0.714188 O\n0.400589 0.114777 0.972479 O\n0.142298 0.428111 0.027521 O\n0.864777 0.392298 0.214188 O\n0.178111 0.650589 0.785812 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Dy",
"Nb",
"O"
],
"chemical_system": "Dy-Nb-O",
"density": 7.957277342082943,
"density_atomic": 0.09001737092369776,
"volume": 133.30760359766194,
"volume_molar": 6.689976277028355,
"formula_full": "Dy2 Nb2 O8",
"formula_reduced": "DyNbO4",
"formula_anonymous": "ABC4",
"energy": -107.73855428,
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"updated_at": "2021-11-28T01:36:17.786000Z",
"spacegroup": 88
},
{
"id": "mp-1247720",
"created_at": "2022-09-04T14:41:55.419628Z",
"structure_string": "Sr1 Ca7 Mn7 Cr1 O24\n1.0\n7.630989 -0.001926 -0.001926\n-0.001926 7.630989 -0.001926\n-0.001926 -0.001926 7.630989\nSr Ca Mn Cr O\n1 7 7 1 24\ndirect\n0.252345 0.252345 0.252345 Sr\n0.253409 0.253409 0.746528 Ca\n0.253409 0.746528 0.253409 Ca\n0.253927 0.746538 0.746538 Ca\n0.746528 0.253409 0.253409 Ca\n0.746538 0.253927 0.746538 Ca\n0.746538 0.746538 0.253927 Ca\n0.746085 0.746085 0.746085 Ca\n0.999434 0.999434 0.499891 Mn\n0.999434 0.499891 0.999434 Mn\n0.999497 0.500515 0.500515 Mn\n0.499891 0.999434 0.999434 Mn\n0.500515 0.999497 0.500515 Mn\n0.500515 0.500515 0.999497 Mn\n0.500482 0.500482 0.500482 Mn\n0.998359 0.998359 0.998359 Cr\n0.997101 0.997101 0.246098 O\n0.000119 0.000119 0.754328 O\n0.996964 0.502992 0.249348 O\n0.999588 0.500894 0.750675 O\n0.502992 0.996964 0.249348 O\n0.500894 0.999588 0.750675 O\n0.503043 0.503043 0.250362 O\n0.500582 0.500582 0.749694 O\n0.246098 0.997101 0.997101 O\n0.249348 0.996964 0.502992 O\n0.249348 0.502992 0.996964 O\n0.250362 0.503043 0.503043 O\n0.754328 0.000119 0.000119 O\n0.750675 0.999588 0.500894 O\n0.750675 0.500894 0.999588 O\n0.749694 0.500582 0.500582 O\n0.997101 0.246098 0.997101 O\n0.996964 0.249348 0.502992 O\n0.000119 0.754328 0.000119 O\n0.999588 0.750675 0.500894 O\n0.502992 0.249348 0.996964 O\n0.503043 0.250362 0.503043 O\n0.500894 0.750675 0.999588 O\n0.500582 0.749694 0.500582 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.442056528751948,
"density_atomic": 0.09001556085553741,
"volume": 444.36761399725646,
"volume_molar": 6.690110801692062,
"formula_full": "Sr1 Ca7 Mn7 Cr1 O24",
"formula_reduced": "SrCa7Mn7CrO24",
"formula_anonymous": "ABC7D7E24",
"energy": -305.03075622,
"energy_per_atom": -7.6257689055,
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"updated_at": "2021-11-28T01:35:29.228000Z",
"spacegroup": 160
},
{
"id": "mp-601616",
"created_at": "2022-09-04T14:39:16.350950Z",
"structure_string": "Mn10 H16 S2 O24\n1.0\n7.338673 0.152667 -2.277088\n-1.467295 8.570285 -1.470894\n-0.527442 -0.267132 9.373356\nMn H S O\n10 16 2 24\ndirect\n0.051390 0.246848 0.631051 Mn\n0.701452 0.936750 0.773866 Mn\n0.004594 0.403517 0.309538 Mn\n0.007275 0.665035 0.028632 Mn\n0.313788 0.956073 0.882484 Mn\n0.948610 0.753152 0.368949 Mn\n0.992725 0.334965 0.971368 Mn\n0.298548 0.063250 0.226134 Mn\n0.686212 0.043927 0.117516 Mn\n0.995406 0.596483 0.690462 Mn\n0.362428 0.069119 0.784901 H\n0.703954 0.641822 0.763945 H\n0.402931 0.579215 0.937954 H\n0.715358 0.242195 0.343535 H\n0.530790 0.359594 0.072360 H\n0.284642 0.757805 0.656465 H\n0.062826 0.905426 0.967920 H\n0.469210 0.640406 0.927640 H\n0.786846 0.850160 0.392465 H\n0.213154 0.149839 0.607535 H\n0.937174 0.094574 0.032080 H\n0.597069 0.420785 0.062046 H\n0.296046 0.358178 0.236055 H\n0.637572 0.930881 0.215099 H\n0.285960 0.428827 0.600356 H\n0.714040 0.571173 0.399644 H\n0.387948 0.731811 0.406955 S\n0.612052 0.268189 0.593045 S\n0.554385 0.898670 0.921695 O\n0.059739 0.028094 0.824787 O\n0.167642 0.854497 0.021210 O\n0.184598 0.789497 0.692351 O\n0.940261 0.971906 0.175213 O\n0.821501 0.716430 0.801316 O\n0.914741 0.806560 0.168877 O\n0.815402 0.210503 0.307649 O\n0.380976 0.875525 0.347579 O\n0.852614 0.578586 0.436234 O\n0.445615 0.101330 0.078305 O\n0.486387 0.770626 0.580379 O\n0.815407 0.339774 0.623267 O\n0.147386 0.421414 0.563766 O\n0.917050 0.490724 0.096843 O\n0.619024 0.124475 0.652421 O\n0.466209 0.612233 0.330037 O\n0.184593 0.660226 0.376733 O\n0.082950 0.509276 0.903157 O\n0.178499 0.283570 0.198684 O\n0.085259 0.193440 0.831123 O\n0.533791 0.387767 0.669963 O\n0.513613 0.229374 0.419621 O\n0.832358 0.145503 0.978790 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
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"H",
"S",
"O"
],
"chemical_system": "H-Mn-O-S",
"density": 2.913647763366756,
"density_atomic": 0.09001498200185108,
"volume": 577.68161303338,
"volume_molar": 6.690153823367048,
"formula_full": "Mn10 H16 S2 O24",
"formula_reduced": "Mn5H8SO12",
"formula_anonymous": "AB5C8D12",
"energy": -339.588235,
"energy_per_atom": -6.530542980769231,
"energy_above_hull": null,
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"band_gap": 0.9064,
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"updated_at": "2021-11-28T01:34:37.009000Z",
"spacegroup": 2
},
{
"id": "mp-626307",
"created_at": "2022-09-04T14:40:24.902940Z",
"structure_string": "Fe4 H4 O8\n1.0\n-5.364316 5.364316 1.544248\n5.364316 -5.364316 1.544248\n5.364316 5.364316 -1.544248\nFe H O\n4 4 8\ndirect\n0.821304 0.656814 0.478118 Fe\n0.178696 0.343186 0.521882 Fe\n0.343186 0.821304 0.164490 Fe\n0.656814 0.178696 0.835510 Fe\n0.727414 0.456552 0.183966 H\n0.272586 0.543448 0.816034 H\n0.543448 0.727414 0.270862 H\n0.456552 0.272586 0.729138 H\n0.795590 0.842330 0.637919 O\n0.204410 0.157670 0.362081 O\n0.157670 0.795590 0.953260 O\n0.842330 0.204410 0.046740 O\n0.819423 0.460499 0.279922 O\n0.180577 0.539501 0.720078 O\n0.539501 0.819423 0.358924 O\n0.460499 0.180577 0.641076 O\n",
"nsites": 16,
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"elements": [
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"H",
"O"
],
"chemical_system": "Fe-H-O",
"density": 3.320238494993165,
"density_atomic": 0.09001486557507696,
"volume": 177.74841852821731,
"volume_molar": 6.69016247652698,
"formula_full": "Fe4 H4 O8",
"formula_reduced": "FeHO2",
"formula_anonymous": "ABC2",
"energy": -109.38459748,
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"updated_at": "2021-11-28T01:34:51.866000Z",
"spacegroup": 87
},
{
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