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{
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"results": [
{
"id": "mp-755592",
"created_at": "2022-09-04T14:48:14.977663Z",
"structure_string": "K8 Tb4 O12\n1.0\n5.488910 3.158582 0.000000\n-5.488910 3.158582 0.000000\n0.000000 2.176803 12.422242\nK Tb O\n8 4 12\ndirect\n0.684771 0.842414 0.499819 K\n0.842414 0.684771 0.999819 K\n0.085694 0.914306 0.250000 K\n0.000000 0.500000 0.500000 K\n0.914306 0.085694 0.750000 K\n0.500000 0.000000 0.000000 K\n0.157586 0.315229 0.000181 K\n0.315229 0.157586 0.500181 K\n0.418189 0.581811 0.250000 Tb\n0.752445 0.247555 0.250000 Tb\n0.581811 0.418189 0.750000 Tb\n0.247555 0.752445 0.750000 Tb\n0.731238 0.949042 0.151440 O\n0.440926 0.880197 0.348674 O\n0.949042 0.731238 0.651440 O\n0.661142 0.490639 0.348124 O\n0.880197 0.440926 0.848674 O\n0.490639 0.661142 0.848124 O\n0.509361 0.338858 0.151876 O\n0.119803 0.559074 0.151326 O\n0.338858 0.509361 0.651876 O\n0.050958 0.268762 0.348560 O\n0.559074 0.119803 0.651326 O\n0.268762 0.050958 0.848560 O\n",
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{
"id": "mp-770831",
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"structure_string": "Na12 Co4 B4 S4 O28\n1.0\n-0.000642 6.848856 -0.000602\n-8.937299 0.000564 5.174720\n9.038387 -0.001276 5.399619\nNa Co B S O\n12 4 4 4 28\ndirect\n0.249691 0.340938 0.405836 Na\n0.250614 0.842273 0.906886 Na\n0.750581 0.657626 0.592980 Na\n0.749911 0.159108 0.094165 Na\n0.992007 0.001426 0.240951 Na\n0.992135 0.501446 0.741961 Na\n0.507731 0.001173 0.241182 Na\n0.508055 0.501731 0.742198 Na\n0.492260 0.998674 0.758206 Na\n0.491830 0.498551 0.259195 Na\n0.007959 0.998214 0.757709 Na\n0.007484 0.498930 0.258862 Na\n0.751763 0.716952 0.051443 Co\n0.252160 0.783438 0.448674 Co\n0.749754 0.214872 0.550957 Co\n0.250340 0.285069 0.949007 Co\n0.749907 0.333948 0.399245 B\n0.749272 0.833822 0.898595 B\n0.248825 0.666083 0.601228 B\n0.249877 0.165970 0.100704 B\n0.249817 0.147359 0.566485 S\n0.250432 0.647328 0.067993 S\n0.750178 0.852699 0.432237 S\n0.749903 0.352630 0.933376 S\n0.249820 0.101755 0.187011 O\n0.249869 0.602722 0.688149 O\n0.750142 0.897216 0.811747 O\n0.749674 0.398156 0.312922 O\n0.749736 0.413538 0.551694 O\n0.747995 0.914505 0.051141 O\n0.246935 0.585462 0.448754 O\n0.250222 0.086374 0.948244 O\n0.750209 0.179630 0.344225 O\n0.751274 0.679255 0.843742 O\n0.251552 0.820668 0.656089 O\n0.249579 0.320292 0.155722 O\n0.250905 0.989640 0.445465 O\n0.250390 0.490839 0.944234 O\n0.749952 0.009258 0.555910 O\n0.750459 0.510428 0.054233 O\n0.751380 0.855505 0.292082 O\n0.749621 0.351172 0.791154 O\n0.249962 0.148563 0.708597 O\n0.251592 0.644443 0.208096 O\n0.074698 0.225634 0.552547 O\n0.074659 0.727105 0.057708 O\n0.424466 0.226228 0.552847 O\n0.424167 0.727864 0.056255 O\n0.574395 0.772927 0.442533 O\n0.575082 0.274104 0.947401 O\n0.923911 0.772315 0.444252 O\n0.924867 0.274143 0.947170 O\n",
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"formula_full": "Na12 Co4 B4 S4 O28",
"formula_reduced": "Na3CoBSO7",
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"updated_at": "2021-11-28T01:38:27.181000Z",
"spacegroup": 11
},
{
"id": "mp-1216867",
"created_at": "2022-09-04T14:48:10.155729Z",
"structure_string": "Ti3 Mn3 Si12\n1.0\n12.803889 0.000000 0.000000\n0.000000 4.536114 0.000000\n0.000000 2.247338 3.980370\nTi Mn Si\n3 3 12\ndirect\n0.249098 0.000000 0.500000 Ti\n0.585634 0.500000 0.500000 Ti\n0.081283 0.500000 0.500000 Ti\n0.911734 0.500000 0.000000 Mn\n0.418002 0.500000 0.000000 Mn\n0.754980 0.000000 0.500000 Mn\n0.914081 0.841731 0.332191 Si\n0.417290 0.832992 0.326706 Si\n0.752242 0.330428 0.839274 Si\n0.252545 0.322483 0.841617 Si\n0.584224 0.837151 0.832088 Si\n0.079252 0.833798 0.844772 Si\n0.914081 0.158269 0.667809 Si\n0.417290 0.167008 0.673294 Si\n0.752242 0.669572 0.160726 Si\n0.252545 0.677517 0.158383 Si\n0.584224 0.162849 0.167912 Si\n0.079252 0.166202 0.155228 Si\n",
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"elements": [
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"chemical_system": "Mn-Si-Ti",
"density": 4.636138828287938,
"density_atomic": 0.07786157774046994,
"volume": 231.1794921494916,
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"formula_full": "Ti3 Mn3 Si12",
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"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:38:28.517000Z",
"spacegroup": 3
},
{
"id": "mp-1102356",
"created_at": "2022-09-04T14:48:12.273382Z",
"structure_string": "U3 O8\n1.0\n0.000000 0.000000 4.160232\n6.777334 0.000000 0.000000\n-3.388667 5.979407 0.000000\nU O\n3 8\ndirect\n0.000000 0.961807 0.000000 U\n0.000000 0.668306 0.347450 U\n0.000000 0.320857 0.652550 U\n0.000000 0.581034 0.000000 O\n0.500000 0.953996 0.000000 O\n0.000000 0.072707 0.754681 O\n0.000000 0.318026 0.245319 O\n0.000000 0.987851 0.338196 O\n0.000000 0.649655 0.661804 O\n0.500000 0.674741 0.354720 O\n0.500000 0.320021 0.645280 O\n",
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"elements": [
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],
"chemical_system": "O-U",
"density": 8.294092809482136,
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"volume": 168.5910652512018,
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"formula_full": "U3 O8",
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"energy": -114.22647333,
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},
{
"id": "mp-760232",
"created_at": "2022-09-04T14:48:10.261590Z",
"structure_string": "Li5 V1 Cr3 O8\n1.0\n5.354250 -3.006772 0.000000\n5.354250 3.006772 0.000000\n3.665745 0.000000 4.926560\nLi V Cr O\n5 1 3 8\ndirect\n0.065438 0.065438 0.065438 Li\n0.000000 0.500000 0.000000 Li\n0.934562 0.934562 0.934562 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.258502 0.258502 0.258502 O\n0.725833 0.252416 0.252416 O\n0.252416 0.252416 0.725833 O\n0.252416 0.725833 0.252416 O\n0.747584 0.274167 0.747584 O\n0.747584 0.747584 0.274167 O\n0.274167 0.747584 0.747584 O\n0.741498 0.741498 0.741498 O\n",
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"elements": [
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"density_atomic": 0.10717068502155162,
"volume": 158.62546737087072,
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"formula_full": "Li5 V1 Cr3 O8",
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"energy": -125.32489178,
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{
"id": "mp-743986",
"created_at": "2022-09-04T14:48:10.280556Z",
"structure_string": "Cs1 V1 H12 C4 O14\n1.0\n-5.978215 0.000000 0.000000\n-1.232333 5.851681 0.000000\n-1.555598 1.268039 -10.141484\nCs V H C O\n1 1 12 4 14\ndirect\n0.994842 0.005938 0.000320 Cs\n0.499755 0.497772 0.501107 V\n0.707345 0.702904 0.648619 H\n0.294987 0.288363 0.351375 H\n0.792517 0.788533 0.484019 H\n0.207437 0.203237 0.513987 H\n0.838138 0.625139 0.834608 H\n0.625252 0.837027 0.832767 H\n0.164946 0.378305 0.163911 H\n0.377139 0.165461 0.161597 H\n0.095312 0.887384 0.349191 H\n0.881764 0.097076 0.348481 H\n0.900708 0.113744 0.653367 H\n0.113051 0.901817 0.655815 H\n0.736948 0.529870 0.238776 C\n0.528464 0.734402 0.238982 C\n0.262304 0.466414 0.764218 C\n0.469556 0.261388 0.764183 C\n0.694228 0.697364 0.550782 O\n0.304669 0.296886 0.448716 O\n0.747004 0.396151 0.349837 O\n0.394953 0.744363 0.350167 O\n0.250098 0.598109 0.652583 O\n0.604463 0.254381 0.653515 O\n0.877455 0.504045 0.137870 O\n0.503075 0.874451 0.137788 O\n0.123655 0.492651 0.865865 O\n0.495710 0.119609 0.864580 O\n0.688299 0.685929 0.800001 O\n0.316855 0.315506 0.195802 O\n0.925952 0.927715 0.350416 O\n0.070360 0.071221 0.652487 O\n",
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"formula_full": "Cs1 V1 H12 C4 O14",
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"spacegroup": 5
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{
"id": "mp-674942",
"created_at": "2022-09-04T14:48:11.370752Z",
"structure_string": "Na3 N2 O9\n1.0\n4.185732 0.000000 0.000000\n0.559075 4.290331 0.000000\n1.677244 0.652666 12.490047\nNa N O\n3 2 9\ndirect\n0.230242 0.439943 0.137211 Na\n0.970595 0.003462 0.503214 Na\n0.690247 0.654286 0.872108 Na\n0.812738 0.598980 0.346661 N\n0.285490 0.365325 0.672387 N\n0.384847 0.908438 0.196225 O\n0.373858 0.937606 0.296694 O\n0.140161 0.446795 0.594210 O\n0.838134 0.371410 0.288083 O\n0.734052 0.014384 0.728965 O\n0.758689 0.548177 0.446945 O\n0.543119 0.081636 0.649770 O\n0.157477 0.636110 0.973748 O\n0.265550 0.473847 0.759378 O\n",
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"formula_full": "Na3 N2 O9",
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"energy": -73.22838392999999,
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"spacegroup": 1
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{
"id": "mp-1521882",
"created_at": "2022-09-04T14:48:11.372133Z",
"structure_string": "Ca1 Al4 Si1 O12\n1.0\n0.000000 -3.644113 -3.466042\n0.000000 -3.644113 3.466042\n-7.594213 0.000000 0.000000\nCa Al Si O\n1 4 1 12\ndirect\n0.534571 0.465429 0.500000 Ca\n0.489396 0.991879 0.241183 Al\n0.489396 0.991879 0.758817 Al\n0.008121 0.510604 0.758817 Al\n0.008121 0.510604 0.241183 Al\n0.971342 0.028658 0.000000 Si\n0.322343 0.319324 0.253388 O\n0.680676 0.677657 0.253388 O\n0.680676 0.677657 0.746612 O\n0.322343 0.319324 0.746612 O\n0.141791 0.858209 0.163731 O\n0.799090 0.200910 0.292263 O\n0.799090 0.200910 0.707737 O\n0.141791 0.858209 0.836269 O\n0.640370 0.997138 0.000000 O\n0.438074 0.957850 0.500000 O\n0.002862 0.359630 0.000000 O\n0.042150 0.561926 0.500000 O\n",
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"formula_full": "Ca1 Al4 Si1 O12",
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"energy": -126.57625558,
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{
"id": "mp-772456",
"created_at": "2022-09-04T14:48:11.935116Z",
"structure_string": "Li4 Mn6 Cu2 O16\n1.0\n5.818715 -0.001365 -0.067842\n-2.910540 5.041203 0.135683\n-0.109849 0.190264 9.670854\nLi Mn Cu O\n4 6 2 16\ndirect\n0.333405 0.657435 0.890539 Li\n0.999610 0.012990 0.996575 Li\n0.000390 0.013380 0.496575 Li\n0.666595 0.324030 0.390539 Li\n0.167702 0.832382 0.215494 Mn\n0.170619 0.338775 0.214448 Mn\n0.662933 0.830267 0.215187 Mn\n0.337067 0.167335 0.715187 Mn\n0.832298 0.664680 0.715494 Mn\n0.829381 0.168156 0.714448 Mn\n0.332559 0.669002 0.493812 Cu\n0.667441 0.336443 0.993812 Cu\n0.156879 0.849303 0.607637 O\n0.036086 0.508750 0.330575 O\n0.332860 0.675076 0.108373 O\n0.000337 0.994057 0.312134 O\n0.999663 0.993720 0.812134 O\n0.159391 0.325030 0.604541 O\n0.481475 0.953865 0.335191 O\n0.484511 0.506034 0.324202 O\n0.316293 0.164514 0.105212 O\n0.683707 0.848221 0.605212 O\n0.518525 0.472390 0.835191 O\n0.515489 0.021523 0.824202 O\n0.667140 0.342217 0.608373 O\n0.843121 0.692423 0.107637 O\n0.963914 0.472664 0.830575 O\n0.840609 0.165638 0.104541 O\n",
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"formula_full": "Li4 Mn6 Cu2 O16",
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{
"id": "mp-33889",
"created_at": "2022-09-04T14:48:11.390991Z",
"structure_string": "Tm4 Mn2 S8\n1.0\n-4.043839 4.043839 4.216463\n4.043839 -4.043839 4.216463\n4.043839 4.043839 -4.216463\nTm Mn S\n4 2 8\ndirect\n0.875000 0.488134 0.113134 Tm\n0.238134 0.125000 0.613134 Tm\n0.375000 0.761866 0.886866 Tm\n0.511866 0.625000 0.386866 Tm\n0.750000 0.250000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.634215 0.000697 0.765902 S\n0.618313 0.484795 0.734098 S\n0.515205 0.249303 0.133518 S\n0.131687 0.365785 0.366482 S\n0.750697 0.884215 0.265902 S\n0.115785 0.381687 0.866482 S\n0.999303 0.765205 0.633518 S\n0.234795 0.868313 0.234098 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Tm",
"Mn",
"S"
],
"chemical_system": "Mn-S-Tm",
"density": 6.274458033102221,
"density_atomic": 0.05076121841151026,
"volume": 275.8011024578846,
"volume_molar": 11.863664719746877,
"formula_full": "Tm4 Mn2 S8",
"formula_reduced": "Tm2MnS4",
"formula_anonymous": "AB2C4",
"energy": -94.91128963,
"energy_per_atom": -6.779377830714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.88728963,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.000022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.808000Z",
"spacegroup": 122
},
{
"id": "mp-570763",
"created_at": "2022-09-04T14:48:11.996325Z",
"structure_string": "V4 Cl16\n1.0\n6.598608 0.000000 0.000000\n0.000000 12.864453 0.000000\n0.000000 6.417979 11.840955\nV Cl\n4 16\ndirect\n0.926838 0.138546 0.257331 V\n0.073162 0.861454 0.742669 V\n0.073162 0.638546 0.257331 V\n0.926838 0.361454 0.742669 V\n0.079990 0.337319 0.614591 Cl\n0.916935 0.510667 0.226236 Cl\n0.924928 0.303639 0.104040 Cl\n0.920010 0.662681 0.385409 Cl\n0.916935 0.989333 0.773764 Cl\n0.377017 0.579327 0.310688 Cl\n0.622983 0.420673 0.689312 Cl\n0.920010 0.837319 0.614591 Cl\n0.377017 0.920673 0.689312 Cl\n0.075072 0.696361 0.895960 Cl\n0.622983 0.079327 0.310688 Cl\n0.083065 0.010667 0.226236 Cl\n0.079990 0.162681 0.385409 Cl\n0.075072 0.803639 0.104040 Cl\n0.924928 0.196361 0.895960 Cl\n0.083065 0.489333 0.773764 Cl\n",
"nsites": 20,
"nelements": 2,
"elements": [
"V",
"Cl"
],
"chemical_system": "Cl-V",
"density": 1.273740555936419,
"density_atomic": 0.019897550296675753,
"volume": 1005.1488601258297,
"volume_molar": 30.26573960215649,
"formula_full": "V4 Cl16",
"formula_reduced": "VCl4",
"formula_anonymous": "AB4",
"energy": -98.59760251,
"energy_per_atom": -4.9298801255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.77360251,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.675000Z",
"spacegroup": 13
},
{
"id": "mp-1186010",
"created_at": "2022-09-04T14:48:12.005401Z",
"structure_string": "Mn2 Au6\n1.0\n2.916486 -5.051502 0.000000\n2.916486 5.051502 0.000000\n0.000000 0.000000 4.753844\nMn Au\n2 6\ndirect\n0.333333 0.666667 0.750000 Mn\n0.666667 0.333333 0.250000 Mn\n0.169360 0.338720 0.250000 Au\n0.661280 0.830640 0.250000 Au\n0.169360 0.830640 0.250000 Au\n0.830640 0.661280 0.750000 Au\n0.338720 0.169360 0.750000 Au\n0.830640 0.169360 0.750000 Au\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mn",
"Au"
],
"chemical_system": "Au-Mn",
"density": 15.3125378057587,
"density_atomic": 0.05711295619087172,
"volume": 140.07329568555284,
"volume_molar": 10.544263791693748,
"formula_full": "Mn2 Au6",
"formula_reduced": "MnAu3",
"formula_anonymous": "AB3",
"energy": -38.40922488,
"energy_per_atom": -4.80115311,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.40922488,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.7292707,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.318000Z",
"spacegroup": 194
}
]
}