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{
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"results": [
{
"id": "mp-771387",
"created_at": "2022-09-04T14:44:55.164137Z",
"structure_string": "Li12 Mn4 C8 S2 O32\n1.0\n0.000000 6.732026 6.732026\n6.732026 0.000000 6.732026\n6.732026 6.732026 0.000000\nLi Mn C S O\n12 4 8 2 32\ndirect\n0.716811 0.716811 0.283189 Li\n0.966811 0.966811 0.533189 Li\n0.283189 0.716811 0.716811 Li\n0.716811 0.283189 0.283189 Li\n0.966811 0.533189 0.966811 Li\n0.533189 0.966811 0.533189 Li\n0.283189 0.716811 0.283189 Li\n0.716811 0.283189 0.716811 Li\n0.533189 0.966811 0.966811 Li\n0.533189 0.533189 0.966811 Li\n0.966811 0.533189 0.533189 Li\n0.283189 0.283189 0.716811 Li\n0.625000 0.125000 0.125000 Mn\n0.125000 0.125000 0.125000 Mn\n0.125000 0.625000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.351306 0.946082 0.351306 C\n0.898694 0.898694 0.898694 C\n0.303918 0.898694 0.898694 C\n0.351306 0.351306 0.946082 C\n0.898694 0.898694 0.303918 C\n0.946082 0.351306 0.351306 C\n0.351306 0.351306 0.351306 C\n0.898694 0.303918 0.898694 C\n0.750000 0.750000 0.750000 S\n0.500000 0.500000 0.500000 S\n0.685827 0.685827 0.685827 O\n0.942518 0.685827 0.685827 O\n0.685827 0.685827 0.942518 O\n0.685827 0.942518 0.685827 O\n0.905197 0.031913 0.304030 O\n0.758860 0.304030 0.031913 O\n0.905197 0.758860 0.031913 O\n0.218087 0.945970 0.344803 O\n0.031913 0.905197 0.758860 O\n0.304030 0.758860 0.905197 O\n0.758860 0.031913 0.905197 O\n0.344803 0.945970 0.491140 O\n0.945970 0.344803 0.218087 O\n0.031913 0.758860 0.304030 O\n0.945970 0.218087 0.491140 O\n0.758860 0.905197 0.304030 O\n0.304030 0.031913 0.758860 O\n0.491140 0.344803 0.945970 O\n0.218087 0.491140 0.945970 O\n0.304030 0.905197 0.031913 O\n0.905197 0.304030 0.758860 O\n0.491140 0.218087 0.344803 O\n0.945970 0.491140 0.344803 O\n0.218087 0.344803 0.491140 O\n0.344803 0.491140 0.218087 O\n0.031913 0.304030 0.905197 O\n0.491140 0.945970 0.218087 O\n0.344803 0.218087 0.945970 O\n0.564173 0.307482 0.564173 O\n0.564173 0.564173 0.307482 O\n0.307482 0.564173 0.564173 O\n0.564173 0.564173 0.564173 O\n",
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"density": 2.6539547389641918,
"density_atomic": 0.09505186533825413,
"volume": 610.1931802558491,
"volume_molar": 6.335636590159958,
"formula_full": "Li12 Mn4 C8 S2 O32",
"formula_reduced": "Li6Mn2C4SO16",
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"energy": -423.61485075,
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"updated_at": "2021-11-28T01:36:46.139000Z",
"spacegroup": 203
},
{
"id": "mp-1875",
"created_at": "2022-09-04T14:44:55.239561Z",
"structure_string": "Te4 F24\n1.0\n5.281106 0.000000 0.000000\n0.000000 9.064058 0.000000\n0.000000 0.000000 10.110220\nTe F\n4 24\ndirect\n0.597158 0.750000 0.627695 Te\n0.097158 0.250000 0.872305 Te\n0.402842 0.250000 0.372305 Te\n0.902842 0.750000 0.127695 Te\n0.554785 0.395345 0.268749 F\n0.054785 0.604655 0.231251 F\n0.445215 0.895345 0.731251 F\n0.945215 0.104655 0.768749 F\n0.182499 0.750000 0.015046 F\n0.682499 0.250000 0.484954 F\n0.817501 0.250000 0.984954 F\n0.317501 0.750000 0.515046 F\n0.622576 0.750000 0.240082 F\n0.122576 0.250000 0.259918 F\n0.377424 0.250000 0.759918 F\n0.877424 0.750000 0.740082 F\n0.750008 0.895481 0.024505 F\n0.250008 0.104519 0.475495 F\n0.249992 0.395481 0.975495 F\n0.749992 0.604519 0.524505 F\n0.249992 0.104519 0.975495 F\n0.749992 0.895481 0.524505 F\n0.750008 0.604519 0.024505 F\n0.250008 0.395481 0.475495 F\n0.054785 0.895345 0.231251 F\n0.554785 0.104655 0.268749 F\n0.945215 0.395345 0.768749 F\n0.445215 0.604655 0.731251 F\n",
"nsites": 28,
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"elements": [
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"F"
],
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"density": 3.3157412311342016,
"density_atomic": 0.057856194560419176,
"volume": 483.95854951641564,
"volume_molar": 10.408808954261731,
"formula_full": "Te4 F24",
"formula_reduced": "TeF6",
"formula_anonymous": "AB6",
"energy": -125.32101326,
"energy_per_atom": -4.475750473571429,
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"spacegroup": 62
},
{
"id": "mp-1036120",
"created_at": "2022-09-04T14:44:55.255671Z",
"structure_string": "Hf1 Mg14 Mn1 O16\n1.0\n8.676166 0.000000 0.000000\n0.000000 8.678363 0.000000\n0.000000 0.000000 4.334297\nHf Mg Mn O\n1 14 1 16\ndirect\n0.000000 0.500000 0.000000 Hf\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.242297 0.500000 Mg\n0.000000 0.757703 0.500000 Mg\n0.500000 0.248568 0.500000 Mg\n0.500000 0.751432 0.500000 Mg\n0.252332 0.000000 0.500000 Mg\n0.257254 0.500000 0.500000 Mg\n0.747668 0.000000 0.500000 Mg\n0.742746 0.500000 0.500000 Mg\n0.256190 0.244810 0.000000 Mg\n0.256190 0.755190 0.000000 Mg\n0.743810 0.244810 0.000000 Mg\n0.743810 0.755190 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.258628 0.000000 0.000000 O\n0.253881 0.500000 0.000000 O\n0.741372 0.000000 0.000000 O\n0.746119 0.500000 0.000000 O\n0.248187 0.250492 0.500000 O\n0.248187 0.749508 0.500000 O\n0.751813 0.250492 0.500000 O\n0.751813 0.749508 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.253671 0.000000 O\n0.000000 0.746329 0.000000 O\n0.500000 0.251336 0.000000 O\n0.500000 0.748664 0.000000 O\n",
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"elements": [
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"Mn",
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],
"chemical_system": "Hf-Mg-Mn-O",
"density": 4.2216264998579724,
"density_atomic": 0.0980540748481136,
"volume": 326.35053718642706,
"volume_molar": 6.141652725119619,
"formula_full": "Hf1 Mg14 Mn1 O16",
"formula_reduced": "HfMg14MnO16",
"formula_anonymous": "ABC14D16",
"energy": -212.34606429,
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"updated_at": "2021-11-28T01:36:42.993000Z",
"spacegroup": 47
},
{
"id": "mp-581427",
"created_at": "2022-09-04T14:44:55.148609Z",
"structure_string": "Eu6 Re2 O14\n1.0\n3.832617 -5.505031 0.000000\n3.832617 5.505031 0.000000\n0.000000 0.000000 7.640037\nEu Re O\n6 2 14\ndirect\n0.488056 0.968440 0.750000 Eu\n0.000000 0.000000 0.500000 Eu\n0.031560 0.511944 0.250000 Eu\n0.968440 0.488056 0.750000 Eu\n0.511944 0.031560 0.250000 Eu\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.000000 Re\n0.500000 0.500000 0.500000 Re\n0.147783 0.878072 0.250000 O\n0.556710 0.799871 0.481586 O\n0.799871 0.556710 0.018414 O\n0.443290 0.200129 0.981586 O\n0.556710 0.799871 0.018414 O\n0.530185 0.530185 0.750000 O\n0.852217 0.121928 0.750000 O\n0.121928 0.852217 0.750000 O\n0.200129 0.443290 0.981586 O\n0.878072 0.147783 0.250000 O\n0.443290 0.200129 0.518414 O\n0.469815 0.469815 0.250000 O\n0.799871 0.556710 0.481586 O\n0.200129 0.443290 0.518414 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 7.768271418282013,
"density_atomic": 0.06824047368426414,
"volume": 322.3893213547999,
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"formula_full": "Eu6 Re2 O14",
"formula_reduced": "Eu3ReO7",
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"spacegroup": 63
},
{
"id": "mp-984714",
"created_at": "2022-09-04T14:44:55.239348Z",
"structure_string": "Ag4 As4 S4\n1.0\n3.968971 0.000000 0.000000\n0.000000 6.083206 0.000000\n0.000000 0.000000 12.120339\nAg As S\n4 4 4\ndirect\n0.250000 0.934093 0.831543 Ag\n0.250000 0.565907 0.331543 Ag\n0.750000 0.434093 0.668457 Ag\n0.750000 0.065907 0.168457 Ag\n0.250000 0.864648 0.488832 As\n0.250000 0.635352 0.988832 As\n0.750000 0.364648 0.011168 As\n0.750000 0.135352 0.511168 As\n0.250000 0.797348 0.155830 S\n0.250000 0.702652 0.655830 S\n0.750000 0.297348 0.344170 S\n0.750000 0.202652 0.844170 S\n",
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"density": 4.876732488134934,
"density_atomic": 0.04100681414038134,
"volume": 292.6342914355552,
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"formula_full": "Ag4 As4 S4",
"formula_reduced": "AgAsS",
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"energy": -49.45135209,
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"spacegroup": 62
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{
"id": "mp-3395",
"created_at": "2022-09-04T14:44:55.805724Z",
"structure_string": "Sr2 Se2 O6\n1.0\n5.595086 0.000000 0.000000\n0.000000 4.493080 0.000000\n0.000000 2.099426 6.405491\nSr Se O\n2 2 6\ndirect\n0.750000 0.654037 0.695567 Sr\n0.250000 0.345963 0.304433 Sr\n0.750000 0.935450 0.157886 Se\n0.250000 0.064550 0.842114 Se\n0.011184 0.173244 0.670351 O\n0.511184 0.826756 0.329649 O\n0.988816 0.826756 0.329649 O\n0.488816 0.173244 0.670351 O\n0.250000 0.663215 0.898949 O\n0.750000 0.336785 0.101051 O\n",
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"density": 4.425489839977415,
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"formula_full": "Sr2 Se2 O6",
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{
"id": "mp-1247621",
"created_at": "2022-09-04T14:44:55.908779Z",
"structure_string": "Sr4 Ca12 Mn16 O48\n1.0\n-0.001541 -0.000169 5.383488\n10.869443 0.003530 -0.003124\n0.004930 15.279685 -0.000480\nSr Ca Mn O\n4 12 16 48\ndirect\n0.995593 0.013659 0.124001 Sr\n0.004407 0.486340 0.375999 Sr\n0.492261 0.233962 0.376381 Sr\n0.507739 0.266038 0.123619 Sr\n0.990740 0.022220 0.625553 Ca\n0.990709 0.522050 0.124606 Ca\n0.991445 0.522554 0.625509 Ca\n0.009260 0.477779 0.874447 Ca\n0.009291 0.977950 0.375394 Ca\n0.008555 0.977446 0.874491 Ca\n0.491111 0.226813 0.873980 Ca\n0.493197 0.730635 0.375043 Ca\n0.490870 0.728385 0.874926 Ca\n0.508889 0.273186 0.626020 Ca\n0.506803 0.769365 0.124957 Ca\n0.509130 0.771615 0.625074 Ca\n0.502658 0.997857 0.996768 Mn\n0.499404 0.998864 0.501684 Mn\n0.500596 0.501136 0.998316 Mn\n0.497342 0.502143 0.503232 Mn\n0.998972 0.251122 0.997099 Mn\n0.001028 0.248878 0.502901 Mn\n0.997552 0.747855 0.997993 Mn\n0.002448 0.752145 0.502007 Mn\n0.000000 0.250000 0.250000 Mn\n0.000000 0.250000 0.750000 Mn\n0.000000 0.750000 0.250000 Mn\n0.000000 0.750000 0.750000 Mn\n0.502963 0.997435 0.252103 Mn\n0.499343 0.999485 0.749356 Mn\n0.497037 0.502565 0.247897 Mn\n0.500657 0.500515 0.750644 Mn\n0.213181 0.103339 0.267803 O\n0.205949 0.103948 0.770487 O\n0.215393 0.611069 0.265417 O\n0.206218 0.604112 0.770499 O\n0.786819 0.396661 0.232196 O\n0.794051 0.396051 0.729512 O\n0.784607 0.888931 0.234582 O\n0.793782 0.895888 0.729500 O\n0.716013 0.140740 0.236261 O\n0.705663 0.145855 0.729685 O\n0.712511 0.644332 0.230256 O\n0.706444 0.646108 0.729326 O\n0.283987 0.359260 0.263738 O\n0.294337 0.354144 0.770314 O\n0.287489 0.855668 0.269743 O\n0.293556 0.853892 0.770673 O\n0.286456 0.356987 0.488862 O\n0.291830 0.356499 0.977320 O\n0.292572 0.854461 0.480167 O\n0.288437 0.855239 0.979408 O\n0.713544 0.143013 0.011137 O\n0.708170 0.143500 0.522679 O\n0.707428 0.645539 0.019832 O\n0.711563 0.644760 0.520591 O\n0.795001 0.399222 0.016531 O\n0.786360 0.393406 0.521597 O\n0.784287 0.889780 0.014061 O\n0.793885 0.894914 0.521586 O\n0.204999 0.100778 0.483468 O\n0.213640 0.106593 0.978402 O\n0.215713 0.610219 0.485938 O\n0.206115 0.605086 0.978413 O\n0.576965 0.000904 0.377137 O\n0.577970 0.008777 0.872754 O\n0.551739 0.509400 0.375698 O\n0.579384 0.511695 0.874398 O\n0.423035 0.499095 0.122863 O\n0.422030 0.491223 0.627246 O\n0.448261 0.990599 0.124302 O\n0.420616 0.988304 0.625602 O\n0.054791 0.246277 0.123418 O\n0.078643 0.238522 0.626646 O\n0.073766 0.743853 0.123768 O\n0.078635 0.740952 0.626236 O\n0.945209 0.253722 0.376582 O\n0.921357 0.261478 0.873354 O\n0.926234 0.756146 0.376232 O\n0.921365 0.759048 0.873764 O\n",
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"formula_full": "Sr4 Ca12 Mn16 O48",
"formula_reduced": "SrCa3Mn4O12",
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"energy": -613.26077689,
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"spacegroup": 2
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{
"id": "mp-1218065",
"created_at": "2022-09-04T14:44:55.935132Z",
"structure_string": "Ta12 O2\n1.0\n3.628965 3.276877 0.000000\n-3.635416 3.284668 0.000000\n0.000000 0.000000 9.725591\nTa O\n12 2\ndirect\n0.282862 0.713622 0.000000 Ta\n0.717138 0.286378 0.000000 Ta\n0.246427 0.740077 0.332008 Ta\n0.753573 0.259923 0.332008 Ta\n0.246427 0.740077 0.667992 Ta\n0.753573 0.259923 0.667992 Ta\n0.754689 0.758736 0.167959 Ta\n0.245311 0.241264 0.167959 Ta\n0.245311 0.241264 0.832041 Ta\n0.754689 0.758736 0.832041 Ta\n0.719040 0.788135 0.500000 Ta\n0.280960 0.211865 0.500000 Ta\n0.000000 0.000000 0.000000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Ta12 O2",
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{
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{
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{
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{
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}