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{
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"results": [
{
"id": "mp-1228226",
"created_at": "2022-09-04T14:43:18.855296Z",
"structure_string": "Ba6 Co6 Te2 P4 O28\n1.0\n-8.603815 -0.000387 -0.000532\n-4.301236 7.451013 5.370235\n4.301908 7.450817 -5.369443\nBa Co Te P O\n6 6 2 4 28\ndirect\n0.434287 0.000005 0.000000 Ba\n0.934291 0.500007 0.499996 Ba\n0.782879 0.217147 0.217169 Ba\n0.282860 0.717156 0.717175 Ba\n0.282817 0.282854 0.282810 Ba\n0.782814 0.782831 0.782814 Ba\n0.512271 0.250022 0.750011 Co\n0.868881 0.131187 0.631205 Co\n0.868845 0.368766 0.868805 Co\n0.012285 0.750024 0.250015 Co\n0.368854 0.631205 0.131192 Co\n0.368851 0.868751 0.368817 Co\n0.999957 0.999993 0.999982 Te\n0.499971 0.499998 0.500007 Te\n0.268876 0.064433 0.602142 P\n0.768858 0.564457 0.102142 P\n0.731174 0.935548 0.397871 P\n0.231171 0.435557 0.897867 P\n0.125344 0.208049 0.458630 O\n0.625318 0.708078 0.958634 O\n0.874747 0.791931 0.541380 O\n0.374734 0.291937 0.041371 O\n0.562452 0.652670 0.443012 O\n0.062418 0.152679 0.942982 O\n0.239756 0.664588 0.454838 O\n0.739745 0.164569 0.954829 O\n0.883256 0.997298 0.787559 O\n0.383251 0.497324 0.287569 O\n0.093017 0.002661 0.212425 O\n0.593008 0.502676 0.712439 O\n0.449314 0.335507 0.545142 O\n0.949319 0.835496 0.045134 O\n0.772080 0.347306 0.557015 O\n0.272054 0.847316 0.056954 O\n0.511636 0.969674 0.321967 O\n0.011633 0.469661 0.821926 O\n0.789760 0.918851 0.271009 O\n0.289790 0.418872 0.771020 O\n0.727018 0.083273 0.435563 O\n0.226968 0.583282 0.935563 O\n0.374676 0.916707 0.564444 O\n0.874693 0.416745 0.064428 O\n0.437661 0.081125 0.728985 O\n0.937624 0.581150 0.228996 O\n0.159400 0.030322 0.678093 O\n0.659384 0.530312 0.178070 O\n",
"nsites": 46,
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"elements": [
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"Co",
"Te",
"P",
"O"
],
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"density": 4.834726614870105,
"density_atomic": 0.0668104489085067,
"volume": 688.5150564246997,
"volume_molar": 9.01377083732366,
"formula_full": "Ba6 Co6 Te2 P4 O28",
"formula_reduced": "Ba3Co3Te(PO7)2",
"formula_anonymous": "AB2C3D3E14",
"energy": -335.76959867,
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"updated_at": "2021-11-28T01:36:10.600000Z",
"spacegroup": 150
},
{
"id": "mp-1244989",
"created_at": "2022-09-04T14:40:24.252654Z",
"structure_string": "Zn50 S50\n1.0\n13.056834 0.260834 0.294711\n0.245561 13.220483 0.165819\n0.270282 0.175417 13.327318\nZn S\n50 50\ndirect\n0.014195 0.412731 0.053779 Zn\n0.374575 0.222470 0.134591 Zn\n0.472960 0.128463 0.938702 Zn\n0.059940 0.936111 0.042615 Zn\n0.489176 0.084247 0.564519 Zn\n0.586968 0.598235 0.953086 Zn\n0.559323 0.979463 0.137663 Zn\n0.710783 0.251719 0.363693 Zn\n0.777157 0.840068 0.677066 Zn\n0.294208 0.820678 0.023545 Zn\n0.404709 0.012755 0.335130 Zn\n0.873849 0.232509 0.918920 Zn\n0.211180 0.476567 0.680164 Zn\n0.894121 0.603758 0.259156 Zn\n0.695464 0.387009 0.766814 Zn\n0.484441 0.367120 0.955082 Zn\n0.417884 0.573510 0.070123 Zn\n0.823339 0.199317 0.624712 Zn\n0.957186 0.218756 0.160748 Zn\n0.452732 0.896917 0.968835 Zn\n0.209696 0.968529 0.372559 Zn\n0.184141 0.917501 0.620718 Zn\n0.733815 0.430813 0.157272 Zn\n0.950059 0.093542 0.411351 Zn\n0.614398 0.501255 0.400902 Zn\n0.964018 0.857112 0.452618 Zn\n0.698773 0.037598 0.847068 Zn\n0.980692 0.367357 0.407099 Zn\n0.796021 0.638930 0.497240 Zn\n0.233252 0.238564 0.829617 Zn\n0.110485 0.189828 0.596656 Zn\n0.404589 0.220506 0.650439 Zn\n0.766736 0.959106 0.278065 Zn\n0.281579 0.144861 0.994275 Zn\n0.696417 0.666120 0.746364 Zn\n0.372644 0.966698 0.146836 Zn\n0.632180 0.714786 0.260041 Zn\n0.190291 0.741220 0.199917 Zn\n0.439703 0.586488 0.613016 Zn\n0.223136 0.246202 0.342421 Zn\n0.163962 0.643972 0.898659 Zn\n0.353058 0.834939 0.390518 Zn\n0.019670 0.468811 0.838301 Zn\n0.946511 0.008355 0.703671 Zn\n0.589332 0.818910 0.657721 Zn\n0.850672 0.672522 0.005656 Zn\n0.925669 0.461368 0.636151 Zn\n0.410440 0.592360 0.878738 Zn\n0.100319 0.198116 0.973918 Zn\n0.241259 0.510889 0.425733 Zn\n0.428384 0.995703 0.823521 S\n0.566115 0.999082 0.416452 S\n0.406559 0.393876 0.104815 S\n0.506422 0.661482 0.743820 S\n0.384476 0.188655 0.303872 S\n0.933411 0.953278 0.311534 S\n0.361194 0.946797 0.594195 S\n0.111149 0.052646 0.709272 S\n0.963675 0.093774 0.031903 S\n0.622247 0.382104 0.283214 S\n0.268238 0.505799 0.842946 S\n0.005050 0.569158 0.976629 S\n0.152442 0.797585 0.806589 S\n0.642514 0.430143 0.926622 S\n0.141818 0.837934 0.475571 S\n0.851246 0.336356 0.064265 S\n0.195684 0.924162 0.174938 S\n0.420644 0.264381 0.837952 S\n0.626094 0.085454 0.004322 S\n0.960578 0.301987 0.574996 S\n0.276662 0.594880 0.560412 S\n0.023394 0.297355 0.841643 S\n0.129143 0.122556 0.425690 S\n0.235466 0.296946 0.659283 S\n0.119745 0.292718 0.124841 S\n0.047315 0.556630 0.693141 S\n0.454291 0.679511 0.205681 S\n0.893130 0.753711 0.571845 S\n0.249182 0.656493 0.053633 S\n0.498446 0.435636 0.530465 S\n0.324633 0.679012 0.309336 S\n0.009061 0.724784 0.210112 S\n0.683707 0.857683 0.175211 S\n0.945031 0.804165 0.087562 S\n0.917730 0.535338 0.410886 S\n0.857794 0.041594 0.557839 S\n0.837228 0.927505 0.812283 S\n0.759943 0.603201 0.155712 S\n0.150689 0.405725 0.343034 S\n0.635605 0.666081 0.428613 S\n0.709432 0.715918 0.911679 S\n0.446458 0.819523 0.540086 S\n0.663861 0.226813 0.541020 S\n0.186169 0.907454 0.910639 S\n0.757177 0.519771 0.661215 S\n0.645730 0.094157 0.310411 S\n0.565112 0.989698 0.735799 S\n0.759058 0.214434 0.791450 S\n0.575131 0.331619 0.625569 S\n0.890842 0.241350 0.326048 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.5213336439795935,
"density_atomic": 0.04351102216857247,
"volume": 2298.2682321866687,
"volume_molar": 13.84049479846448,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -335.77965147,
"energy_per_atom": -3.3577965147,
"energy_above_hull": null,
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"band_gap": 0.9623000000000002,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.087000Z",
"spacegroup": 1
},
{
"id": "mp-646116",
"created_at": "2022-09-04T14:43:56.121900Z",
"structure_string": "Na12 Mg4 C8 Br4 O24\n1.0\n0.000000 7.205674 7.205674\n7.205674 0.000000 7.205674\n7.205674 7.205674 0.000000\nNa Mg C Br O\n12 4 8 4 24\ndirect\n0.990085 0.509915 0.509915 Na\n0.259915 0.740085 0.259915 Na\n0.740085 0.259915 0.740085 Na\n0.990085 0.990085 0.509915 Na\n0.990085 0.509915 0.990085 Na\n0.259915 0.740085 0.740085 Na\n0.509915 0.990085 0.990085 Na\n0.740085 0.259915 0.259915 Na\n0.509915 0.990085 0.509915 Na\n0.259915 0.259915 0.740085 Na\n0.740085 0.740085 0.259915 Na\n0.509915 0.509915 0.990085 Na\n0.125000 0.125000 0.625000 Mg\n0.125000 0.125000 0.125000 Mg\n0.625000 0.125000 0.125000 Mg\n0.125000 0.625000 0.125000 Mg\n0.908900 0.908900 0.908900 C\n0.273300 0.908900 0.908900 C\n0.908900 0.273300 0.908900 C\n0.341100 0.341100 0.341100 C\n0.341100 0.341100 0.976700 C\n0.341100 0.976700 0.341100 C\n0.908900 0.908900 0.273300 C\n0.976700 0.341100 0.341100 C\n0.625000 0.625000 0.125000 Br\n0.125000 0.625000 0.625000 Br\n0.625000 0.625000 0.625000 Br\n0.625000 0.125000 0.625000 Br\n0.761317 0.275153 0.981765 O\n0.488683 0.974847 0.268235 O\n0.981765 0.761317 0.981765 O\n0.488683 0.268235 0.268235 O\n0.761317 0.981765 0.981765 O\n0.268235 0.974847 0.268235 O\n0.268235 0.268235 0.488683 O\n0.268235 0.488683 0.268235 O\n0.981765 0.981765 0.761317 O\n0.268235 0.974847 0.488683 O\n0.974847 0.268235 0.488683 O\n0.974847 0.488683 0.268235 O\n0.268235 0.488683 0.974847 O\n0.981765 0.275153 0.761317 O\n0.981765 0.981765 0.275153 O\n0.268235 0.268235 0.974847 O\n0.761317 0.981765 0.275153 O\n0.275153 0.761317 0.981765 O\n0.275153 0.981765 0.981765 O\n0.488683 0.268235 0.974847 O\n0.275153 0.981765 0.761317 O\n0.981765 0.761317 0.275153 O\n0.981765 0.275153 0.981765 O\n0.974847 0.268235 0.268235 O\n",
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"elements": [
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"Mg",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-Mg-Na-O",
"density": 2.6026361900706867,
"density_atomic": 0.06949435340710237,
"volume": 748.2622321180639,
"volume_molar": 8.66565478308995,
"formula_full": "Na12 Mg4 C8 Br4 O24",
"formula_reduced": "Na3MgC2BrO6",
"formula_anonymous": "ABC2D3E6",
"energy": -335.80195637,
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"updated_at": "2021-11-28T01:36:20.714000Z",
"spacegroup": 227
},
{
"id": "mp-1221858",
"created_at": "2022-09-04T14:45:37.040786Z",
"structure_string": "Mn2 Nb8 Fe2 O24\n1.0\n5.135747 0.000000 0.000000\n0.000000 5.878419 0.000000\n0.000000 0.000000 14.557315\nMn Nb Fe O\n2 8 2 24\ndirect\n0.500000 0.077944 0.000000 Mn\n0.000000 0.922056 0.500000 Mn\n0.005213 0.430335 0.661967 Nb\n0.505213 0.569665 0.838033 Nb\n0.494787 0.569665 0.161967 Nb\n0.994787 0.430335 0.338033 Nb\n0.493408 0.069338 0.337760 Nb\n0.993408 0.930662 0.162240 Nb\n0.006592 0.930662 0.837760 Nb\n0.506592 0.069338 0.662240 Nb\n0.000000 0.421016 0.000000 Fe\n0.500000 0.578984 0.500000 Fe\n0.156196 0.629595 0.581242 O\n0.656196 0.370405 0.918758 O\n0.343804 0.370405 0.081242 O\n0.843804 0.629595 0.418758 O\n0.347571 0.867546 0.419761 O\n0.847571 0.132454 0.080239 O\n0.152429 0.132454 0.919761 O\n0.652429 0.867546 0.580239 O\n0.165459 0.623190 0.245449 O\n0.665459 0.376810 0.254551 O\n0.334541 0.376810 0.745449 O\n0.834541 0.623190 0.754551 O\n0.334801 0.876688 0.755367 O\n0.834801 0.123312 0.744633 O\n0.165199 0.123312 0.255367 O\n0.665199 0.876688 0.244633 O\n0.183354 0.648059 0.902382 O\n0.683354 0.351941 0.597618 O\n0.316646 0.351941 0.402382 O\n0.816646 0.648059 0.097618 O\n0.314668 0.852818 0.099345 O\n0.814668 0.147182 0.400655 O\n0.185332 0.147182 0.599345 O\n0.685332 0.852818 0.900655 O\n",
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],
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"formula_full": "Mn2 Nb8 Fe2 O24",
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"energy": -335.80900063,
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"updated_at": "2021-11-28T01:37:10.801000Z",
"spacegroup": 18
},
{
"id": "mp-1196672",
"created_at": "2022-09-04T14:39:19.612430Z",
"structure_string": "Co8 As8 O36\n1.0\n14.516888 0.000000 0.000000\n0.000000 6.446899 0.000000\n0.000000 5.968533 7.439298\nCo As O\n8 8 36\ndirect\n0.754175 0.674350 0.867138 Co\n0.745825 0.674350 0.367138 Co\n0.245825 0.325650 0.132862 Co\n0.254175 0.325650 0.632862 Co\n0.893509 0.179695 0.586097 Co\n0.606491 0.179695 0.086097 Co\n0.106491 0.820305 0.413903 Co\n0.393509 0.820305 0.913903 Co\n0.807911 0.104254 0.952177 As\n0.692089 0.104254 0.452177 As\n0.192089 0.895746 0.047823 As\n0.307911 0.895746 0.547823 As\n0.922182 0.599206 0.660545 As\n0.577818 0.599206 0.160545 As\n0.077818 0.400794 0.339455 As\n0.422182 0.400794 0.839455 As\n0.789001 0.031145 0.807567 O\n0.710999 0.031145 0.307567 O\n0.210999 0.968855 0.192433 O\n0.289001 0.968855 0.692433 O\n0.831689 0.850245 0.169962 O\n0.668311 0.850245 0.669962 O\n0.168311 0.149755 0.830038 O\n0.331689 0.149755 0.330038 O\n0.724265 0.327636 0.911523 O\n0.775735 0.327636 0.411523 O\n0.275735 0.672364 0.088477 O\n0.224265 0.672364 0.588477 O\n0.913607 0.290439 0.880504 O\n0.586393 0.290439 0.380504 O\n0.086393 0.709561 0.119496 O\n0.413607 0.709561 0.619496 O\n0.034732 0.683780 0.629634 O\n0.465268 0.683780 0.129634 O\n0.965268 0.316220 0.370366 O\n0.534732 0.316220 0.870366 O\n0.873374 0.537314 0.524918 O\n0.626626 0.537314 0.024918 O\n0.126626 0.462686 0.475082 O\n0.373374 0.462686 0.975082 O\n0.852214 0.822798 0.652850 O\n0.647786 0.822798 0.152850 O\n0.147786 0.177202 0.347150 O\n0.352214 0.177202 0.847150 O\n0.824380 0.521415 0.034931 O\n0.675620 0.521415 0.534931 O\n0.175620 0.478585 0.965069 O\n0.324380 0.478585 0.465069 O\n0.982390 0.050926 0.737795 O\n0.517610 0.050926 0.237795 O\n0.017610 0.949074 0.262205 O\n0.482390 0.949074 0.762205 O\n",
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"formula_full": "Co8 As8 O36",
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"spacegroup": 14
},
{
"id": "mp-1518477",
"created_at": "2022-09-04T14:47:46.494305Z",
"structure_string": "Ba4 Eu4 Nb4 Bi4 O24\n1.0\n8.608857 0.000000 0.000000\n0.000000 8.570199 0.000000\n0.000000 0.000000 8.621132\nBa Eu Nb Bi O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.500000 0.500000 Eu\n0.500000 0.000000 0.000000 Eu\n0.000000 0.500000 0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n0.245289 0.249452 0.249221 Nb\n0.754711 0.750548 0.249221 Nb\n0.754711 0.249452 0.750779 Nb\n0.245289 0.750548 0.750779 Nb\n0.757747 0.749485 0.747651 Bi\n0.242253 0.250515 0.747651 Bi\n0.242253 0.749485 0.252349 Bi\n0.757747 0.250515 0.252349 Bi\n0.014208 0.196845 0.289509 O\n0.985792 0.803155 0.289509 O\n0.985792 0.196845 0.710491 O\n0.014208 0.803155 0.710491 O\n0.285825 0.022385 0.199657 O\n0.285825 0.977615 0.800343 O\n0.714175 0.977615 0.199657 O\n0.714175 0.022385 0.800343 O\n0.197778 0.295094 0.024679 O\n0.802222 0.295094 0.975321 O\n0.197778 0.704906 0.975321 O\n0.802222 0.704906 0.024679 O\n0.474319 0.285249 0.227951 O\n0.525681 0.714751 0.227951 O\n0.525681 0.285249 0.772049 O\n0.474319 0.714751 0.772049 O\n0.203458 0.482002 0.293409 O\n0.203458 0.517998 0.706591 O\n0.796542 0.517998 0.293409 O\n0.796542 0.482002 0.706591 O\n0.273384 0.217897 0.485623 O\n0.726616 0.217897 0.514377 O\n0.273384 0.782103 0.514377 O\n0.726616 0.782103 0.485623 O\n",
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"id": "mp-34782",
"created_at": "2022-09-04T14:46:31.638253Z",
"structure_string": "Al12 Fe6 O24\n1.0\n5.816773 -0.005330 0.007172\n2.903736 5.045548 0.008326\n8.737968 5.054317 14.331347\nAl Fe O\n12 6 24\ndirect\n0.497727 0.496693 0.167883 Al\n0.499142 0.499105 0.333465 Al\n0.497025 0.002401 0.169119 Al\n0.003127 0.495486 0.169511 Al\n0.497572 0.501298 0.499387 Al\n0.501561 0.501460 0.664556 Al\n0.498152 0.002057 0.499113 Al\n0.500416 0.497953 0.831937 Al\n0.999622 0.502207 0.498509 Al\n0.501692 0.005105 0.831462 Al\n0.007159 0.499007 0.831693 Al\n0.878636 0.877320 0.955373 Al\n0.128105 0.127331 0.042653 Fe\n0.121013 0.123305 0.377281 Fe\n0.127091 0.125249 0.707275 Fe\n0.879337 0.879126 0.287515 Fe\n0.871218 0.872389 0.626511 Fe\n0.498324 0.497229 0.002540 Fe\n0.243478 0.243738 0.101868 O\n0.263749 0.261258 0.238600 O\n0.247560 0.708392 0.098263 O\n0.710191 0.245794 0.099055 O\n0.303756 0.731849 0.244412 O\n0.262845 0.265916 0.422786 O\n0.732155 0.303355 0.244743 O\n0.261075 0.267150 0.567813 O\n0.265442 0.702346 0.421540 O\n0.749164 0.749085 0.083997 O\n0.699723 0.266249 0.422911 O\n0.732160 0.731033 0.245202 O\n0.292939 0.734120 0.578558 O\n0.269476 0.266930 0.753575 O\n0.732574 0.295635 0.578107 O\n0.732622 0.735596 0.431331 O\n0.266712 0.263332 0.901003 O\n0.271261 0.702185 0.753201 O\n0.703983 0.270404 0.752359 O\n0.735812 0.737775 0.576699 O\n0.263086 0.759528 0.906237 O\n0.759133 0.262470 0.906932 O\n0.731916 0.729376 0.770049 O\n0.762268 0.761762 0.904978 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-O",
"density": 4.119351321977705,
"density_atomic": 0.09991111761331056,
"volume": 420.37363812257655,
"volume_molar": 6.027498144208233,
"formula_full": "Al12 Fe6 O24",
"formula_reduced": "Al2FeO4",
"formula_anonymous": "AB2C4",
"energy": -335.85423643,
"energy_per_atom": -7.9965294388095245,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.83023643,
"band_gap": 2.5346,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0006578,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.167000Z",
"spacegroup": 8
}
]
}