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{
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{
"id": "mp-764752",
"created_at": "2022-09-04T14:41:20.123494Z",
"structure_string": "Li2 V4 O2 F14\n1.0\n0.000338 5.660525 -0.000668\n2.686267 -0.001254 10.645742\n5.726918 0.000391 0.360492\nLi V O F\n2 4 2 14\ndirect\n0.871815 0.506226 0.937457 Li\n0.628042 0.006148 0.437669 Li\n0.251173 0.685383 0.454903 V\n0.248861 0.185317 0.955242 V\n0.764142 0.810894 0.067847 V\n0.735969 0.310873 0.567937 V\n0.971482 0.744741 0.305143 O\n0.528376 0.244698 0.805145 O\n0.107329 0.302582 0.066983 F\n0.392870 0.802680 0.566746 F\n0.350248 0.094961 0.262184 F\n0.149784 0.595036 0.761780 F\n0.709464 0.406749 0.249974 F\n0.790666 0.906791 0.749924 F\n0.436227 0.778905 0.145883 F\n0.063661 0.278742 0.646352 F\n0.740060 0.163477 0.468551 F\n0.759939 0.663458 0.968687 F\n0.318507 0.545196 0.377746 F\n0.181347 0.045019 0.878185 F\n0.740767 0.961035 0.162930 F\n0.759269 0.461086 0.662730 F\n",
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"formula_full": "Li2 V4 O2 F14",
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"spacegroup": 7
},
{
"id": "mp-1197651",
"created_at": "2022-09-04T14:41:20.125173Z",
"structure_string": "Cs4 P4 H8 O16\n1.0\n6.392751 0.000000 0.000000\n0.000000 4.962264 0.000000\n0.000000 4.928848 15.137461\nCs P H O\n4 4 8 16\ndirect\n0.249822 0.024265 0.618838 Cs\n0.749822 0.975735 0.881162 Cs\n0.250178 0.024265 0.118838 Cs\n0.750178 0.975735 0.381162 Cs\n0.758965 0.528095 0.629818 P\n0.258965 0.471905 0.870182 P\n0.741035 0.528095 0.129818 P\n0.241035 0.471905 0.370182 P\n0.753870 0.177040 0.569164 H\n0.253870 0.822960 0.930836 H\n0.012454 0.511903 0.762759 H\n0.512454 0.488097 0.737241 H\n0.746130 0.177040 0.069164 H\n0.246130 0.822960 0.430836 H\n0.987546 0.488097 0.237241 H\n0.487546 0.511903 0.262759 H\n0.752521 0.847303 0.587049 O\n0.252521 0.152697 0.912951 O\n0.746885 0.391729 0.551355 O\n0.246885 0.608271 0.948645 O\n0.950748 0.415104 0.687295 O\n0.450748 0.584896 0.812705 O\n0.549385 0.414860 0.683942 O\n0.049385 0.585140 0.816058 O\n0.747479 0.847303 0.087049 O\n0.247479 0.152697 0.412951 O\n0.753115 0.391729 0.051355 O\n0.253115 0.608271 0.448645 O\n0.950615 0.414860 0.183942 O\n0.450615 0.585140 0.316058 O\n0.549252 0.415104 0.187295 O\n0.049252 0.584896 0.312705 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"P",
"H",
"O"
],
"chemical_system": "Cs-H-O-P",
"density": 3.1799007595189503,
"density_atomic": 0.06663912509234132,
"volume": 480.19838129113856,
"volume_molar": 9.036944515185583,
"formula_full": "Cs4 P4 H8 O16",
"formula_reduced": "CsP(HO2)2",
"formula_anonymous": "ABC2D4",
"energy": -201.48040789,
"energy_per_atom": -6.2962627465625,
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"band_gap": 5.201099999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001227,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.227000Z",
"spacegroup": 14
},
{
"id": "mp-663422",
"created_at": "2022-09-04T14:41:20.126262Z",
"structure_string": "Si8 O16\n1.0\n0.000000 7.722973 10.383657\n2.473830 0.000000 10.383657\n2.473830 7.722973 0.000000\nSi O\n8 16\ndirect\n0.107622 0.502241 0.270321 Si\n0.890614 0.491314 0.728890 Si\n0.615502 0.265435 0.508536 Si\n0.507247 0.103547 0.615212 Si\n0.374056 0.743654 0.502423 Si\n0.491261 0.897065 0.382674 Si\n0.744604 0.371869 0.880377 Si\n0.260078 0.622443 0.121012 Si\n0.716816 0.713033 0.036313 O\n0.415459 0.435468 0.833069 O\n0.278035 0.295705 0.967000 O\n0.744748 0.502064 0.763083 O\n0.503095 0.746079 0.494765 O\n0.036425 0.039604 0.707568 O\n0.251460 0.501286 0.245981 O\n0.819522 0.826671 0.430877 O\n0.181683 0.170667 0.565735 O\n0.505220 0.495969 0.990305 O\n0.501938 0.243355 0.504656 O\n0.959286 0.969969 0.292349 O\n0.581288 0.566326 0.172107 O\n0.496983 0.002096 0.508408 O\n0.997816 0.502920 0.507619 O\n0.506742 0.496545 0.490811 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
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],
"chemical_system": "O-Si",
"density": 2.011710082126393,
"density_atomic": 0.060489019363109416,
"volume": 396.76622720448563,
"volume_molar": 9.955758620998141,
"formula_full": "Si8 O16",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -195.93547882,
"energy_per_atom": -8.163978284166665,
"energy_above_hull": null,
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"band_gap": 4.3608,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.676000Z",
"spacegroup": 1
},
{
"id": "mp-973114",
"created_at": "2022-09-04T14:41:20.127968Z",
"structure_string": "Ho1 Lu1 Ru2\n1.0\n0.000000 3.364322 3.364322\n3.364322 0.000000 3.364322\n3.364322 3.364322 0.000000\nHo Lu Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Lu\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
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"elements": [
"Ho",
"Lu",
"Ru"
],
"chemical_system": "Ho-Lu-Ru",
"density": 11.818316720822478,
"density_atomic": 0.05252152517000118,
"volume": 76.15925065109663,
"volume_molar": 11.46604318992564,
"formula_full": "Ho1 Lu1 Ru2",
"formula_reduced": "HoLuRu2",
"formula_anonymous": "ABC2",
"energy": -29.29060496,
"energy_per_atom": -7.32265124,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -29.29060496,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0020784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.532000Z",
"spacegroup": 225
},
{
"id": "mp-12558",
"created_at": "2022-09-04T14:41:20.127570Z",
"structure_string": "Li1 Mg1 As1\n1.0\n0.000000 3.106677 3.106677\n3.106677 0.000000 3.106677\n3.106677 3.106677 0.000000\nLi Mg As\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 As\n",
"nsites": 3,
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"elements": [
"Li",
"Mg",
"As"
],
"chemical_system": "As-Li-Mg",
"density": 2.9398339110356995,
"density_atomic": 0.05002682634644597,
"volume": 59.96782564667181,
"volume_molar": 12.037822903846523,
"formula_full": "Li1 Mg1 As1",
"formula_reduced": "LiMgAs",
"formula_anonymous": "ABC",
"energy": -10.40179584,
"energy_per_atom": -3.46726528,
"energy_above_hull": null,
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"energy_uncorrected": -10.40179584,
"band_gap": 1.3722999999999996,
"is_gap_direct": false,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.360000Z",
"spacegroup": 216
},
{
"id": "mp-1221864",
"created_at": "2022-09-04T14:41:20.132583Z",
"structure_string": "Mn1 V4 Fe1 Pb4 O18\n1.0\n-0.059263 -6.075635 -0.011279\n-7.412792 -0.061836 2.975999\n0.130419 -0.016640 -8.976086\nMn V Fe Pb O\n1 4 1 4 18\ndirect\n0.500000 0.000000 0.000000 Mn\n0.249719 0.035402 0.334778 V\n0.750281 0.964598 0.665222 V\n0.256222 0.432762 0.174813 V\n0.743778 0.567238 0.825187 V\n0.000000 0.000000 0.000000 Fe\n0.246183 0.682989 0.612013 Pb\n0.753817 0.317011 0.387987 Pb\n0.248576 0.283354 0.745354 Pb\n0.751424 0.716646 0.254646 Pb\n0.250558 0.525123 0.036198 O\n0.749442 0.474877 0.963802 O\n0.247965 0.263580 0.453636 O\n0.752035 0.736420 0.546364 O\n0.509812 0.020926 0.792558 O\n0.007094 0.985544 0.213249 O\n0.490188 0.979074 0.207442 O\n0.992906 0.014456 0.786751 O\n0.253605 0.919462 0.457264 O\n0.746395 0.080538 0.542736 O\n0.250357 0.844531 0.924926 O\n0.749643 0.155469 0.075074 O\n0.263465 0.185483 0.068253 O\n0.736535 0.814517 0.931747 O\n0.486085 0.509101 0.297715 O\n0.981558 0.498240 0.704370 O\n0.513915 0.490899 0.702285 O\n0.018442 0.501760 0.295630 O\n",
"nsites": 28,
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"elements": [
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"V",
"Fe",
"Pb",
"O"
],
"chemical_system": "Fe-Mn-O-Pb-V",
"density": 5.914416851695756,
"density_atomic": 0.06967525852584358,
"volume": 401.86431442682607,
"volume_molar": 8.643155242497304,
"formula_full": "Mn1 V4 Fe1 Pb4 O18",
"formula_reduced": "MnV4Fe(Pb2O9)2",
"formula_anonymous": "ABC4D4E18",
"energy": -213.5361844,
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"updated_at": "2021-11-28T01:35:14.717000Z",
"spacegroup": 2
},
{
"id": "mp-1183168",
"created_at": "2022-09-04T14:41:20.140405Z",
"structure_string": "Ac1 V1 O3\n1.0\n4.007612 0.000000 0.000000\n0.000000 4.007612 0.000000\n0.000000 0.000000 4.007612\nAc V O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ac\n0.500000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 8.408709596178555,
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"formula_full": "Ac1 V1 O3",
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"updated_at": "2021-11-28T01:35:09.814000Z",
"spacegroup": 221
},
{
"id": "mp-1196440",
"created_at": "2022-09-04T14:41:20.142106Z",
"structure_string": "Zn4 Si16 H140 C52 Cl4 O4\n1.0\n-9.793321 0.000000 2.649780\n-0.072414 0.000000 -13.365889\n0.000000 -21.645581 0.000000\nZn Si H C Cl O\n4 16 140 52 4 4\ndirect\n0.423100 0.423090 0.562164 Zn\n0.923100 0.923090 0.937836 Zn\n0.576900 0.576910 0.437836 Zn\n0.076900 0.076910 0.062164 Zn\n0.389741 0.268896 0.622705 Si\n0.889741 0.768896 0.877295 Si\n0.610259 0.731104 0.377295 Si\n0.110259 0.231104 0.122705 Si\n0.609685 0.245750 0.640519 Si\n0.109685 0.745750 0.859481 Si\n0.390315 0.754250 0.359481 Si\n0.890315 0.254250 0.140519 Si\n0.288575 0.280875 0.720143 Si\n0.788575 0.780875 0.779857 Si\n0.711425 0.719125 0.279857 Si\n0.211425 0.219125 0.220143 Si\n0.257300 0.129389 0.564664 Si\n0.757300 0.629389 0.935336 Si\n0.742700 0.870611 0.435336 Si\n0.242700 0.370611 0.064664 Si\n0.561270 0.051362 0.638917 H\n0.061270 0.551362 0.861083 H\n0.438730 0.948638 0.361083 H\n0.938730 0.448638 0.138917 H\n0.562333 0.097000 0.716197 H\n0.062333 0.597000 0.783803 H\n0.437667 0.903000 0.283803 H\n0.937667 0.403000 0.216197 H\n0.718543 0.110537 0.675523 H\n0.218543 0.610537 0.824477 H\n0.281457 0.889463 0.324477 H\n0.781457 0.389463 0.175523 H\n0.670111 0.208903 0.531394 H\n0.170111 0.708903 0.968606 H\n0.329888 0.791097 0.468606 H\n0.829889 0.291097 0.031394 H\n0.816571 0.254777 0.578770 H\n0.316571 0.754777 0.921230 H\n0.183429 0.745223 0.421230 H\n0.683429 0.245223 0.078770 H\n0.727644 0.343422 0.548736 H\n0.227644 0.843422 0.951264 H\n0.272356 0.656578 0.451264 H\n0.772356 0.156578 0.048736 H\n0.657520 0.336576 0.743578 H\n0.157520 0.836576 0.756422 H\n0.342480 0.663424 0.256422 H\n0.842480 0.163424 0.243578 H\n0.719209 0.423032 0.681377 H\n0.219209 0.923032 0.818623 H\n0.280791 0.576968 0.318623 H\n0.780791 0.076968 0.181377 H\n0.809154 0.330731 0.704118 H\n0.309154 0.830731 0.795882 H\n0.190846 0.669269 0.295882 H\n0.690846 0.169269 0.204118 H\n0.427775 0.190734 0.785814 H\n0.927775 0.690734 0.714186 H\n0.572225 0.809266 0.214186 H\n0.072225 0.309266 0.285814 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{
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