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{
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"results": [
{
"id": "mp-1047809",
"created_at": "2022-09-04T14:41:32.989232Z",
"structure_string": "Zn2 Fe6 P6 O26\n1.0\n6.354408 0.000000 0.000000\n0.000000 7.673291 0.000000\n0.000000 1.850125 9.919650\nZn Fe P O\n2 6 6 26\ndirect\n0.750000 0.374823 0.178842 Zn\n0.250000 0.625177 0.821158 Zn\n0.250000 0.645581 0.206056 Fe\n0.750000 0.354419 0.793944 Fe\n0.250000 0.214993 0.432867 Fe\n0.500000 0.000000 0.000000 Fe\n0.750000 0.785007 0.567133 Fe\n0.000000 0.000000 0.000000 Fe\n0.250000 0.781510 0.498787 P\n0.750000 0.218490 0.501213 P\n0.250000 0.271775 0.760553 P\n0.750000 0.728225 0.239447 P\n0.750000 0.679067 0.889691 P\n0.250000 0.320933 0.110309 P\n0.750000 0.629115 0.747155 O\n0.560033 0.253925 0.402636 O\n0.250000 0.221844 0.622190 O\n0.543950 0.784055 0.902674 O\n0.750000 0.346234 0.601815 O\n0.750000 0.120802 0.902710 O\n0.250000 0.653766 0.398185 O\n0.043950 0.215945 0.097326 O\n0.250000 0.973039 0.417304 O\n0.750000 0.026961 0.582696 O\n0.062819 0.390013 0.787459 O\n0.250000 0.879198 0.097290 O\n0.562819 0.609987 0.212541 O\n0.750000 0.489283 0.976974 O\n0.750000 0.778156 0.377810 O\n0.456050 0.215945 0.097326 O\n0.939967 0.253925 0.402636 O\n0.439967 0.746075 0.597364 O\n0.437181 0.390013 0.787459 O\n0.250000 0.370885 0.252845 O\n0.750000 0.904019 0.130744 O\n0.250000 0.095981 0.869256 O\n0.937181 0.609987 0.212541 O\n0.956050 0.784055 0.902674 O\n0.060033 0.746075 0.597364 O\n0.250000 0.510717 0.023026 O\n",
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"elements": [
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],
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"formula_full": "Zn2 Fe6 P6 O26",
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},
{
"id": "mp-764905",
"created_at": "2022-09-04T14:42:10.484817Z",
"structure_string": "Li4 Mn6 F16\n1.0\n3.248671 -6.079773 0.000000\n3.248671 6.079773 0.000000\n0.000000 0.000000 8.792970\nLi Mn F\n4 6 16\ndirect\n0.884028 0.115972 0.607992 Li\n0.615972 0.384028 0.107992 Li\n0.384028 0.615972 0.892008 Li\n0.115972 0.884028 0.392008 Li\n0.397457 0.102543 0.750000 Mn\n0.000000 0.000000 0.000000 Mn\n0.897457 0.602543 0.750000 Mn\n0.102543 0.397457 0.250000 Mn\n0.500000 0.500000 0.500000 Mn\n0.602543 0.897457 0.250000 Mn\n0.363378 0.133894 0.513606 F\n0.366106 0.136622 0.986394 F\n0.015990 0.984010 0.753520 F\n0.744258 0.255742 0.232399 F\n0.484010 0.515990 0.253520 F\n0.755742 0.244258 0.732399 F\n0.863378 0.633894 0.986394 F\n0.133894 0.363378 0.486394 F\n0.866106 0.636622 0.513606 F\n0.136622 0.366106 0.013606 F\n0.984010 0.015990 0.246480 F\n0.515990 0.484010 0.746480 F\n0.255742 0.744258 0.767601 F\n0.244258 0.755742 0.267601 F\n0.633894 0.863378 0.013606 F\n0.636622 0.866106 0.486394 F\n",
"nsites": 26,
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"elements": [
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],
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"density": 3.161788041911404,
"density_atomic": 0.07485394002836901,
"volume": 347.34310565544337,
"volume_molar": 8.045188747202431,
"formula_full": "Li4 Mn6 F16",
"formula_reduced": "Li2Mn3F8",
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"energy": -170.92419746000002,
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"updated_at": "2021-11-28T01:35:48.549000Z",
"spacegroup": 64
},
{
"id": "mp-557942",
"created_at": "2022-09-04T14:41:18.398120Z",
"structure_string": "Sr2 Fe6 P6 O26\n1.0\n6.434141 0.000000 0.000000\n0.000000 7.702451 0.000000\n0.000000 1.739311 10.330438\nSr Fe P O\n2 6 6 26\ndirect\n0.250000 0.336299 0.701220 Sr\n0.750000 0.663701 0.298780 Sr\n0.250000 0.789357 0.058234 Fe\n0.000000 0.000000 0.500000 Fe\n0.750000 0.210643 0.941766 Fe\n0.250000 0.350502 0.301928 Fe\n0.750000 0.649498 0.698072 Fe\n0.500000 0.000000 0.500000 Fe\n0.250000 0.216252 0.019088 P\n0.750000 0.783748 0.980912 P\n0.750000 0.312350 0.616496 P\n0.750000 0.253163 0.262969 P\n0.250000 0.746837 0.737031 P\n0.250000 0.687650 0.383504 P\n0.250000 0.800393 0.871439 O\n0.750000 0.079322 0.367201 O\n0.059253 0.249558 0.925870 O\n0.938399 0.367419 0.287683 O\n0.559253 0.750442 0.074130 O\n0.447775 0.790856 0.408006 O\n0.561601 0.367419 0.287683 O\n0.250000 0.122352 0.410379 O\n0.940747 0.750442 0.074130 O\n0.250000 0.024164 0.092434 O\n0.947775 0.209144 0.591994 O\n0.061601 0.632581 0.712317 O\n0.052225 0.790856 0.408006 O\n0.750000 0.348830 0.759611 O\n0.250000 0.345001 0.114995 O\n0.552225 0.209144 0.591994 O\n0.438399 0.632581 0.712317 O\n0.750000 0.503557 0.541984 O\n0.750000 0.199607 0.128561 O\n0.250000 0.920678 0.632799 O\n0.250000 0.496443 0.458016 O\n0.750000 0.877648 0.589621 O\n0.440747 0.249558 0.925870 O\n0.750000 0.975836 0.907566 O\n0.750000 0.654999 0.885005 O\n0.250000 0.651170 0.240389 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P-Sr",
"density": 3.607190865204056,
"density_atomic": 0.07813070401530368,
"volume": 511.9626208944064,
"volume_molar": 7.707777417211581,
"formula_full": "Sr2 Fe6 P6 O26",
"formula_reduced": "SrFe3P3O13",
"formula_anonymous": "AB3C3D13",
"energy": -316.00078579,
"energy_per_atom": -7.90001964475,
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"energy_uncorrected": -284.60278579,
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"updated_at": "2021-11-28T01:35:15.683000Z",
"spacegroup": 11
},
{
"id": "mp-764355",
"created_at": "2022-09-04T14:41:09.367810Z",
"structure_string": "Li2 Fe2 Si2 O8\n1.0\n5.468749 0.000000 0.000000\n0.000000 5.134794 0.000000\n0.000000 5.116846 6.941196\nLi Fe Si O\n2 2 2 8\ndirect\n0.406763 0.287303 0.181309 Li\n0.593237 0.287303 0.681309 Li\n0.185674 0.980478 0.000190 Fe\n0.814326 0.980478 0.500190 Fe\n0.682567 0.730011 0.249643 Si\n0.317433 0.730011 0.749643 Si\n0.866164 0.983332 0.072931 O\n0.405929 0.890032 0.197636 O\n0.679981 0.377616 0.284296 O\n0.757298 0.661569 0.457151 O\n0.133836 0.983332 0.572931 O\n0.594071 0.890032 0.697636 O\n0.320019 0.377616 0.784296 O\n0.242702 0.661569 0.957151 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.6387518074675462,
"density_atomic": 0.07182617045321425,
"volume": 194.91502765164466,
"volume_molar": 8.384326662553546,
"formula_full": "Li2 Fe2 Si2 O8",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -105.96143797,
"energy_per_atom": -7.568674140714286,
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"updated_at": "2021-11-28T01:35:09.206000Z",
"spacegroup": 7
},
{
"id": "mp-775273",
"created_at": "2022-09-04T14:41:06.293543Z",
"structure_string": "Cr4 Te2 P6 O24\n1.0\n7.803984 -4.287605 0.000000\n7.803984 4.287605 0.000000\n5.448321 0.000000 7.042835\nCr Te P O\n4 2 6 24\ndirect\n0.147350 0.147350 0.147350 Cr\n0.352650 0.352650 0.352650 Cr\n0.647350 0.647350 0.647350 Cr\n0.852650 0.852650 0.852650 Cr\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.462297 0.750000 0.037703 P\n0.750000 0.037703 0.462297 P\n0.037703 0.462297 0.750000 P\n0.962297 0.537703 0.250000 P\n0.250000 0.962297 0.537703 P\n0.537703 0.250000 0.962297 P\n0.513370 0.290476 0.120599 O\n0.120599 0.513370 0.290476 O\n0.268614 0.922185 0.063550 O\n0.290476 0.120599 0.513370 O\n0.436450 0.577815 0.231386 O\n0.620599 0.790476 0.013370 O\n0.922185 0.063550 0.268614 O\n0.577815 0.231386 0.436450 O\n0.231386 0.436450 0.577815 O\n0.986630 0.379401 0.209524 O\n0.936450 0.731386 0.077815 O\n0.209524 0.986630 0.379401 O\n0.790476 0.013370 0.620599 O\n0.063550 0.268614 0.922185 O\n0.013370 0.620599 0.790476 O\n0.768614 0.563550 0.422185 O\n0.422185 0.768614 0.563550 O\n0.077815 0.936450 0.731386 O\n0.379401 0.209524 0.986630 O\n0.563550 0.422185 0.768614 O\n0.709524 0.879401 0.486630 O\n0.731386 0.077815 0.936450 O\n0.879401 0.486630 0.709524 O\n0.486630 0.709524 0.879401 O\n",
"nsites": 36,
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"elements": [
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"P",
"O"
],
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"density": 3.639536305527331,
"density_atomic": 0.07638249710103721,
"volume": 471.31216399458543,
"volume_molar": 7.884189426321105,
"formula_full": "Cr4 Te2 P6 O24",
"formula_reduced": "Cr2Te(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -280.38885766,
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"updated_at": "2021-11-28T01:35:17.272000Z",
"spacegroup": 167
},
{
"id": "mp-1174121",
"created_at": "2022-09-04T14:41:09.243269Z",
"structure_string": "Li5 Mn2 Co1 O8\n1.0\n1.447281 9.621594 0.000000\n-1.447281 9.621594 0.000000\n0.000000 0.571008 5.202786\nLi Mn Co O\n5 2 1 8\ndirect\n0.619600 0.619600 0.619937 Li\n0.380400 0.380400 0.380063 Li\n0.118127 0.118127 0.119725 Li\n0.881873 0.881873 0.880275 Li\n0.000000 0.000000 0.500000 Li\n0.251506 0.251506 0.748958 Mn\n0.748494 0.748494 0.251042 Mn\n0.500000 0.500000 0.000000 Co\n0.692545 0.692545 0.904686 O\n0.446873 0.446873 0.736059 O\n0.189550 0.189550 0.410278 O\n0.944292 0.944292 0.166962 O\n0.553127 0.553127 0.263941 O\n0.307455 0.307455 0.095314 O\n0.055708 0.055708 0.833038 O\n0.810450 0.810450 0.589722 O\n",
"nsites": 16,
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"elements": [
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],
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"volume": 144.8991528703415,
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"formula_full": "Li5 Mn2 Co1 O8",
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"spacegroup": 12
},
{
"id": "mp-770943",
"created_at": "2022-09-04T14:41:01.796574Z",
"structure_string": "Li4 Ti1 Ni5 P6 O24\n1.0\n8.389478 0.000000 0.000000\n3.897292 7.514147 0.000000\n3.896920 2.411321 7.138898\nLi Ti Ni P O\n4 1 5 6 24\ndirect\n0.252017 0.642311 0.850849 Li\n0.713274 0.349025 0.151028 Li\n0.354972 0.147360 0.710637 Li\n0.145942 0.710731 0.354262 Li\n0.147855 0.149693 0.152248 Ti\n0.990846 0.000385 0.999118 Ni\n0.641352 0.645223 0.642509 Ni\n0.507042 0.498027 0.497157 Ni\n0.857161 0.855534 0.853550 Ni\n0.355413 0.352569 0.352897 Ni\n0.946269 0.556426 0.257101 P\n0.559034 0.249209 0.950634 P\n0.252237 0.951390 0.555925 P\n0.753827 0.043309 0.454284 P\n0.445056 0.751457 0.041454 P\n0.052819 0.456812 0.754707 P\n0.529576 0.316838 0.103384 O\n0.321168 0.104001 0.524902 O\n0.099201 0.522948 0.329417 O\n0.941349 0.742696 0.091924 O\n0.009723 0.386072 0.186353 O\n0.752259 0.556751 0.406510 O\n0.751549 0.095630 0.926375 O\n0.539936 0.410238 0.764453 O\n0.834882 0.002835 0.599081 O\n0.397823 0.752298 0.562621 O\n0.903532 0.082540 0.244795 O\n0.604520 0.822681 0.982504 O\n0.388474 0.175737 0.015783 O\n0.101694 0.925632 0.752985 O\n0.596494 0.244108 0.437531 O\n0.181874 0.011062 0.387931 O\n0.437919 0.593570 0.239752 O\n0.239760 0.905336 0.085994 O\n0.249673 0.432804 0.593338 O\n0.041029 0.599462 0.824298 O\n0.081208 0.249302 0.906429 O\n0.883508 0.500505 0.704575 O\n0.690503 0.890713 0.479208 O\n0.447236 0.693782 0.894494 O\n",
"nsites": 40,
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"formula_full": "Li4 Ti1 Ni5 P6 O24",
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"spacegroup": 1
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{
"id": "mp-1179586",
"created_at": "2022-09-04T14:41:01.976658Z",
"structure_string": "U2 Zn17\n1.0\n16.135115 9.261185 0.000000\n-16.135115 9.261185 0.000000\n0.000000 3.917777 12.065003\nU Zn\n2 17\ndirect\n0.655108 0.655108 0.353322 U\n0.344892 0.344892 0.646678 U\n0.198082 0.198082 0.094300 Zn\n0.801918 0.801918 0.905700 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.296868 0.703132 0.000000 Zn\n0.703132 0.296868 0.000000 Zn\n0.998747 0.298418 0.413068 Zn\n0.001253 0.701582 0.586932 Zn\n0.701582 0.001253 0.586932 Zn\n0.298418 0.998747 0.413068 Zn\n0.794598 0.794598 0.134238 Zn\n0.286544 0.804504 0.160552 Zn\n0.804504 0.286544 0.160552 Zn\n0.205402 0.205402 0.865762 Zn\n0.713456 0.195496 0.839448 Zn\n0.195496 0.713456 0.839448 Zn\n",
"nsites": 19,
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"elements": [
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],
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"volume": 3605.7536739037755,
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"formula_full": "U2 Zn17",
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"energy": -15.29596548,
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"spacegroup": 12
},
{
"id": "mp-8695",
"created_at": "2022-09-04T14:45:25.279864Z",
"structure_string": "Mn2 P2 Se6\n1.0\n7.723312 -3.206174 0.000000\n7.723312 3.206174 0.000000\n6.392335 0.000000 5.391397\nMn P Se\n2 2 6\ndirect\n0.166966 0.166966 0.166966 Mn\n0.833034 0.833034 0.833034 Mn\n0.450238 0.450238 0.450238 P\n0.549762 0.549762 0.549762 P\n0.576899 0.241611 0.909424 Se\n0.909424 0.576899 0.241611 Se\n0.241611 0.909424 0.576899 Se\n0.423101 0.758389 0.090576 Se\n0.090576 0.423101 0.758389 Se\n0.758389 0.090576 0.423101 Se\n",
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],
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{
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{
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{
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"created_at": "2022-09-04T14:44:25.984212Z",
"structure_string": "Li4 Mn2 F8\n1.0\n0.000000 4.307101 4.307101\n4.307101 0.000000 4.307101\n4.307101 4.307101 0.000000\nLi Mn F\n4 2 8\ndirect\n0.625000 0.625000 0.125000 Li\n0.625000 0.625000 0.625000 Li\n0.625000 0.125000 0.625000 Li\n0.125000 0.625000 0.625000 Li\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Mn\n0.864553 0.864553 0.406340 F\n0.864553 0.406340 0.864553 F\n0.864553 0.864553 0.864553 F\n0.406340 0.864553 0.864553 F\n0.843660 0.385447 0.385447 F\n0.385447 0.385447 0.385447 F\n0.385447 0.843660 0.385447 F\n0.385447 0.385447 0.843660 F\n",
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}