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{
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"results": [
{
"id": "mp-752505",
"created_at": "2022-09-04T14:41:02.954904Z",
"structure_string": "Li4 Fe4 O2 F8\n1.0\n3.031213 0.000114 -0.000001\n1.515795 4.969228 -0.000001\n-0.000006 -0.000009 12.661125\nLi Fe O F\n4 4 2 8\ndirect\n0.771395 0.457144 0.885541 Li\n0.228608 0.542854 0.385542 Li\n0.504848 0.990120 0.994692 Li\n0.495156 0.009879 0.494693 Li\n0.758735 0.482566 0.614162 Fe\n0.241256 0.517436 0.114162 Fe\n0.960512 0.079187 0.261946 Fe\n0.039479 0.920817 0.761940 Fe\n0.667455 0.664829 0.749973 O\n0.332530 0.335168 0.249973 O\n0.865745 0.268499 0.034115 F\n0.134258 0.731505 0.534109 F\n0.852248 0.295444 0.464593 F\n0.147765 0.704555 0.964589 F\n0.587448 0.825113 0.142287 F\n0.412566 0.174886 0.642286 F\n0.580290 0.839141 0.352696 F\n0.419707 0.160856 0.852697 F\n",
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{
"id": "mp-775387",
"created_at": "2022-09-04T14:41:04.077916Z",
"structure_string": "Li4 Fe3 Co2 Sn3 O16\n1.0\n3.055613 5.285515 0.000000\n-3.055613 5.285515 0.000000\n0.000000 0.009108 9.485513\nLi Fe Co Sn O\n4 3 2 3 16\ndirect\n0.329792 0.329792 0.888183 Li\n0.014990 0.014990 0.988389 Li\n0.011999 0.011999 0.500819 Li\n0.664751 0.664751 0.398043 Li\n0.167537 0.167537 0.212454 Fe\n0.344899 0.824643 0.714243 Fe\n0.824643 0.344899 0.714243 Fe\n0.329958 0.329958 0.489200 Co\n0.662184 0.662184 0.977505 Co\n0.168882 0.660389 0.210671 Sn\n0.660389 0.168882 0.210671 Sn\n0.827387 0.827387 0.711274 Sn\n0.172291 0.657074 0.593908 O\n0.475701 0.475701 0.351580 O\n0.327574 0.327574 0.097113 O\n0.002088 0.002088 0.313515 O\n0.002548 0.002548 0.800393 O\n0.657074 0.172291 0.593908 O\n0.049318 0.470052 0.351426 O\n0.470052 0.049318 0.351426 O\n0.834553 0.834553 0.093672 O\n0.175803 0.175803 0.598839 O\n0.519079 0.949555 0.850506 O\n0.949555 0.519079 0.850506 O\n0.660774 0.660774 0.599207 O\n0.335955 0.834660 0.099314 O\n0.522928 0.522928 0.847635 O\n0.834660 0.335955 0.099314 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.0913863966232772,
"volume": 306.39133431887683,
"volume_molar": 6.5897562246874815,
"formula_full": "Li4 Fe3 Co2 Sn3 O16",
"formula_reduced": "Li4Fe3Co2Sn3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -188.32561316,
"energy_per_atom": -6.725914755714285,
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"updated_at": "2021-11-28T01:35:11.509000Z",
"spacegroup": 8
},
{
"id": "mp-1205489",
"created_at": "2022-09-04T14:41:04.081853Z",
"structure_string": "Er7 Te2 Rh2\n1.0\n-1.943474 4.735743 7.835784\n1.943474 -4.735743 7.835784\n1.943474 4.735743 -7.835784\nEr Te Rh\n7 2 2\ndirect\n0.716615 0.131542 0.585072 Er\n0.453530 0.868458 0.585072 Er\n0.692156 0.316145 0.376011 Er\n0.059866 0.683855 0.376011 Er\n0.087257 0.353976 0.733281 Er\n0.379305 0.646024 0.733281 Er\n0.000727 0.000000 0.000727 Er\n0.735771 0.500000 0.235771 Te\n0.338809 0.000000 0.338809 Te\n0.310162 0.237610 0.072552 Rh\n0.834942 0.762390 0.072552 Rh\n",
"nsites": 11,
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"elements": [
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"Te",
"Rh"
],
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"density": 9.39318996771804,
"density_atomic": 0.038131454991238586,
"volume": 288.4757479757186,
"volume_molar": 15.793105092327842,
"formula_full": "Er7 Te2 Rh2",
"formula_reduced": "Er7(TeRh)2",
"formula_anonymous": "A2B2C7",
"energy": -62.67506068,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:08.123000Z",
"spacegroup": 44
},
{
"id": "mp-1177571",
"created_at": "2022-09-04T14:41:04.089936Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.661141 0.000000 0.000000\n-0.868596 8.646570 0.000000\n-3.475703 -3.766689 11.555430\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.003596 0.000974 0.124706 Li\n0.995471 0.993870 0.625387 Li\n0.711594 0.292010 0.376082 Li\n0.499498 0.500179 0.251181 Li\n0.712290 0.291046 0.875510 Li\n0.501852 0.500776 0.499368 Li\n0.290588 0.710513 0.124757 Li\n0.501297 0.501745 0.749208 Li\n0.500176 0.499918 0.001162 Li\n0.287749 0.706914 0.622977 Li\n0.004837 0.000715 0.373310 Li\n0.997100 0.006694 0.874061 Li\n0.940948 0.632999 0.684740 Mn\n0.373866 0.054123 0.064675 Mn\n0.055458 0.374300 0.315293 Mn\n0.057237 0.371062 0.814227 Mn\n0.941511 0.623146 0.180836 V\n0.621821 0.943287 0.430185 V\n0.623026 0.942609 0.931364 V\n0.380274 0.055597 0.568694 V\n0.710818 0.287019 0.125192 P\n0.859646 0.664969 0.433663 P\n0.667208 0.860855 0.182738 P\n0.715474 0.291696 0.624465 P\n0.859984 0.666840 0.930578 P\n0.663337 0.870194 0.683275 P\n0.337787 0.132797 0.315275 P\n0.133044 0.338488 0.067191 P\n0.286052 0.709403 0.374621 P\n0.336688 0.132279 0.818631 P\n0.142299 0.334013 0.567522 P\n0.285626 0.709768 0.874404 P\n0.985574 0.662279 0.044249 O\n0.947430 0.615273 0.339798 O\n0.740043 0.176537 0.016686 O\n0.985041 0.662126 0.549425 O\n0.826126 0.267093 0.238592 O\n0.851103 0.841800 0.202050 O\n0.731277 0.462973 0.116970 O\n0.840837 0.848116 0.453581 O\n0.946538 0.615452 0.835221 O\n0.741000 0.175809 0.516208 O\n0.826263 0.268665 0.737896 O\n0.847714 0.861274 0.698866 O\n0.700732 0.544703 0.398231 O\n0.615941 0.946414 0.087561 O\n0.664340 0.986577 0.296174 O\n0.535689 0.255729 0.135382 O\n0.741078 0.465954 0.613838 O\n0.546356 0.702684 0.148568 O\n0.841966 0.849800 0.948965 O\n0.700904 0.546917 0.896085 O\n0.599158 0.955060 0.587566 O\n0.452346 0.295056 0.350978 O\n0.659737 0.993174 0.797476 O\n0.538849 0.265087 0.632514 O\n0.463809 0.733150 0.368786 O\n0.340003 0.011143 0.199043 O\n0.550488 0.707196 0.649507 O\n0.401077 0.044918 0.409733 O\n0.296369 0.451975 0.103229 O\n0.141848 0.155592 0.052975 O\n0.450367 0.294946 0.853565 O\n0.258140 0.533612 0.384092 O\n0.461357 0.733635 0.865671 O\n0.341008 0.010960 0.704322 O\n0.402745 0.045219 0.914258 O\n0.301016 0.454849 0.603250 O\n0.153792 0.142579 0.299937 O\n0.176233 0.736227 0.263795 O\n0.261259 0.823588 0.484256 O\n0.044156 0.402718 0.161756 O\n0.161560 0.151275 0.549204 O\n0.257518 0.536589 0.886697 O\n0.153168 0.141038 0.804992 O\n0.173965 0.734063 0.762308 O\n0.016949 0.336743 0.452244 O\n0.263233 0.825836 0.985446 O\n0.054097 0.384540 0.662072 O\n0.011648 0.342258 0.950705 O\n",
"nsites": 80,
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"elements": [
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"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.159344036295169,
"density_atomic": 0.09244531473953511,
"volume": 865.3764685143881,
"volume_molar": 6.514273629731691,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -607.7111429,
"energy_per_atom": -7.59638928625,
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"updated_at": "2021-11-28T01:35:09.975000Z",
"spacegroup": 1
},
{
"id": "mp-1212840",
"created_at": "2022-09-04T14:41:02.961091Z",
"structure_string": "Er8 Os2 Br8\n1.0\n6.201748 6.271148 0.000000\n-6.201748 6.271148 0.000000\n0.000000 0.082153 6.531093\nEr Os Br\n8 2 8\ndirect\n0.249643 0.901032 0.010078 Er\n0.750357 0.098968 0.989922 Er\n0.098968 0.750357 0.489922 Er\n0.901032 0.249643 0.510078 Er\n0.751104 0.902146 0.509245 Er\n0.248896 0.097854 0.490755 Er\n0.097854 0.248896 0.990755 Er\n0.902146 0.751104 0.009245 Er\n0.994669 0.005331 0.250000 Os\n0.005331 0.994669 0.750000 Os\n0.422266 0.815511 0.402989 Br\n0.577734 0.184489 0.597011 Br\n0.184489 0.577734 0.097011 Br\n0.815511 0.422266 0.902989 Br\n0.418023 0.193870 0.098736 Br\n0.581977 0.806130 0.901264 Br\n0.806130 0.581977 0.401264 Br\n0.193870 0.418023 0.598736 Br\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Br-Er-Os",
"density": 7.706770042748067,
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"volume": 508.01557722708714,
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"formula_full": "Er8 Os2 Br8",
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"updated_at": "2021-11-28T01:35:07.766000Z",
"spacegroup": 15
},
{
"id": "mp-677474",
"created_at": "2022-09-04T14:41:04.092300Z",
"structure_string": "Na8 Al6 Ge6 N2 O30\n1.0\n9.213172 0.000000 0.000000\n0.000000 9.237421 0.000000\n0.000000 0.008691 9.273409\nNa Al Ge N O\n8 6 6 2 30\ndirect\n0.183953 0.813309 0.187949 Na\n0.183953 0.186691 0.812051 Na\n0.316514 0.682578 0.685582 Na\n0.316514 0.317422 0.314418 Na\n0.686244 0.681024 0.315146 Na\n0.686244 0.318976 0.684854 Na\n0.809012 0.810657 0.812699 Na\n0.809012 0.189343 0.187301 Na\n0.999920 0.749459 0.500125 Al\n0.999920 0.250541 0.499875 Al\n0.249337 0.500000 0.000000 Al\n0.499820 0.000452 0.750063 Al\n0.499820 0.999548 0.249937 Al\n0.749910 0.500000 0.000000 Al\n0.000015 0.499918 0.250380 Ge\n0.000015 0.500082 0.749620 Ge\n0.250162 0.000000 0.500000 Ge\n0.499484 0.249866 0.999819 Ge\n0.499484 0.750134 0.000181 Ge\n0.749424 0.000000 0.500000 Ge\n0.008751 0.000000 0.000000 N\n0.461364 0.500000 0.500000 N\n0.067526 0.645412 0.645600 O\n0.067526 0.354588 0.354400 O\n0.147710 0.852811 0.435318 O\n0.147710 0.147189 0.564682 O\n0.146855 0.565570 0.147296 O\n0.146855 0.434430 0.852704 O\n0.353396 0.646642 0.933963 O\n0.353396 0.353358 0.066037 O\n0.354368 0.932560 0.645391 O\n0.354368 0.067440 0.354609 O\n0.431766 0.854230 0.145356 O\n0.431766 0.145770 0.854644 O\n0.534660 0.539898 0.609841 O\n0.534660 0.460102 0.390159 O\n0.566761 0.855676 0.855917 O\n0.566761 0.144324 0.144083 O\n0.643554 0.930908 0.356628 O\n0.643554 0.069092 0.643372 O\n0.644530 0.645278 0.066991 O\n0.644530 0.354722 0.933009 O\n0.854365 0.434018 0.145875 O\n0.854365 0.565982 0.854125 O\n0.853276 0.853929 0.565889 O\n0.853276 0.146071 0.434111 O\n0.932685 0.644453 0.355292 O\n0.932685 0.355547 0.644708 O\n0.978363 0.984359 0.157823 O\n0.978363 0.015641 0.842177 O\n0.976146 0.154789 0.981460 O\n0.976146 0.845211 0.018540 O\n",
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],
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"volume": 789.2222688607178,
"volume_molar": 9.140014603857322,
"formula_full": "Na8 Al6 Ge6 N2 O30",
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{
"id": "mp-568050",
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"structure_string": "Ca3 Si1 Br2\n1.0\n-2.199298 2.960275 6.846101\n2.199298 -2.960275 6.846101\n2.199298 2.960275 -6.846101\nCa Si Br\n3 1 2\ndirect\n0.363655 0.363655 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.636345 0.636345 0.000000 Ca\n0.500000 0.000000 0.500000 Si\n0.822659 0.322659 0.500000 Br\n0.177341 0.677341 0.500000 Br\n",
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"elements": [
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"volume": 178.28689852510115,
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"formula_full": "Ca3 Si1 Br2",
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{
"id": "mp-28509",
"created_at": "2022-09-04T14:41:04.098216Z",
"structure_string": "Ta16 Si4 Te16\n1.0\n4.835550 0.000000 0.000000\n0.000000 11.157572 0.000000\n0.000000 0.000000 19.280829\nTa Si Te\n16 4 16\ndirect\n0.000000 0.596193 0.605893 Ta\n0.000000 0.403807 0.394107 Ta\n0.000000 0.096193 0.894107 Ta\n0.000000 0.903807 0.105893 Ta\n0.000000 0.316546 0.555651 Ta\n0.000000 0.683454 0.444349 Ta\n0.000000 0.816546 0.944349 Ta\n0.000000 0.183454 0.055651 Ta\n0.500000 0.302231 0.464450 Ta\n0.500000 0.697769 0.535550 Ta\n0.500000 0.802231 0.035550 Ta\n0.500000 0.197769 0.964450 Ta\n0.500000 0.438247 0.614178 Ta\n0.500000 0.561753 0.385822 Ta\n0.500000 0.938247 0.885822 Ta\n0.500000 0.061753 0.114178 Ta\n0.250008 0.500000 0.500000 Si\n0.749992 0.000000 0.000000 Si\n0.749992 0.500000 0.500000 Si\n0.250008 0.000000 0.000000 Si\n0.000000 0.393919 0.697086 Te\n0.000000 0.606081 0.302914 Te\n0.000000 0.893919 0.802914 Te\n0.000000 0.106081 0.197086 Te\n0.500000 0.183536 0.596217 Te\n0.500000 0.816464 0.403783 Te\n0.500000 0.683536 0.903783 Te\n0.500000 0.316464 0.096217 Te\n0.500000 0.665357 0.682737 Te\n0.500000 0.334643 0.317263 Te\n0.500000 0.165357 0.817263 Te\n0.500000 0.834643 0.182737 Te\n0.000000 0.341176 0.938395 Te\n0.000000 0.658824 0.061605 Te\n0.000000 0.841176 0.561605 Te\n0.000000 0.158824 0.438395 Te\n",
"nsites": 36,
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"elements": [
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],
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"density": 8.059766971376376,
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"volume": 1040.258514681837,
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"formula_full": "Ta16 Si4 Te16",
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"energy": -287.02756643000004,
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"spacegroup": 55
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{
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{
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}