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{
"id": "mp-753977",
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"structure_string": "Li8 Mn6 O4 F12\n1.0\n6.187781 0.191419 0.159545\n-1.539690 4.480679 -5.082834\n1.877703 6.361266 5.058726\nLi Mn O F\n8 6 4 12\ndirect\n0.997943 0.999781 0.023806 Li\n0.997893 0.499884 0.523805 Li\n0.252044 0.750125 0.726600 Li\n0.251882 0.250191 0.226578 Li\n0.470330 0.492616 0.476609 Li\n0.470313 0.992567 0.976491 Li\n0.780133 0.757489 0.773808 Li\n0.780038 0.257433 0.273812 Li\n0.124847 0.625140 0.125110 Mn\n0.362741 0.880029 0.362266 Mn\n0.886920 0.370032 0.888084 Mn\n0.124951 0.125291 0.625093 Mn\n0.363528 0.380045 0.862396 Mn\n0.886296 0.869930 0.387943 Mn\n0.185675 0.917564 0.182238 O\n0.186504 0.417824 0.682522 O\n0.064357 0.833258 0.567465 O\n0.064259 0.333136 0.067762 O\n0.295348 0.057020 0.819526 F\n0.295212 0.557054 0.319592 F\n0.954695 0.192310 0.428690 F\n0.954717 0.692439 0.928725 F\n0.438607 0.206608 0.400208 F\n0.438860 0.706668 0.900060 F\n0.811252 0.042166 0.850128 F\n0.811087 0.541612 0.350423 F\n0.712338 0.967009 0.213391 F\n0.712984 0.466933 0.713640 F\n0.537141 0.783986 0.536620 F\n0.537105 0.283858 0.036613 F\n",
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{
"id": "mp-1154479",
"created_at": "2022-09-04T14:45:39.788535Z",
"structure_string": "Mg4 Fe4 Si8 O24\n1.0\n5.187530 0.076625 1.151054\n-3.717670 6.396015 6.108147\n-1.287301 -6.712970 6.240404\nMg Fe Si O\n4 4 8 24\ndirect\n0.249979 0.499959 0.255567 Mg\n0.750008 0.999936 0.755544 Mg\n0.750076 0.500020 0.744473 Mg\n0.249951 0.000044 0.244400 Mg\n0.250017 0.999983 0.898915 Fe\n0.750002 0.000049 0.101023 Fe\n0.750024 0.500026 0.398984 Fe\n0.249955 0.499988 0.601058 Fe\n0.540530 0.299136 0.087004 Si\n0.040504 0.799130 0.587051 Si\n0.959459 0.700847 0.087065 Si\n0.459589 0.200874 0.587004 Si\n0.040538 0.299196 0.912915 Si\n0.540366 0.799089 0.413036 Si\n0.459554 0.700846 0.913016 Si\n0.959472 0.200881 0.412955 Si\n0.844929 0.350714 0.031965 O\n0.344964 0.850718 0.532127 O\n0.655029 0.649216 0.032025 O\n0.155073 0.149266 0.531937 O\n0.155065 0.649302 0.968008 O\n0.655077 0.149272 0.467946 O\n0.345002 0.350762 0.968003 O\n0.844904 0.850740 0.468047 O\n0.507460 0.380368 0.236471 O\n0.007544 0.880432 0.736542 O\n0.992542 0.619597 0.236478 O\n0.492663 0.119643 0.736453 O\n0.492582 0.619613 0.763539 O\n0.992390 0.119615 0.263400 O\n0.007524 0.380490 0.763484 O\n0.507136 0.880223 0.263575 O\n0.964479 0.123056 0.908270 O\n0.464198 0.622915 0.408610 O\n0.535898 0.877043 0.908539 O\n0.035720 0.377014 0.408471 O\n0.464361 0.122993 0.091546 O\n0.964182 0.622998 0.591513 O\n0.035470 0.876992 0.091514 O\n0.535781 0.377017 0.591523 O\n",
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"elements": [
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"volume": 459.14098361446656,
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"formula_full": "Mg4 Fe4 Si8 O24",
"formula_reduced": "MgFe(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -317.82265296,
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"spacegroup": 15
},
{
"id": "mp-1215918",
"created_at": "2022-09-04T14:44:53.017082Z",
"structure_string": "Y1 Sc3 N4\n1.0\n-2.324808 2.324808 4.617085\n2.324808 -2.324808 4.617085\n2.324808 2.324808 -4.617085\nY Sc N\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Y\n0.250000 0.750000 0.500000 Sc\n0.500000 0.500000 0.000000 Sc\n0.750000 0.250000 0.500000 Sc\n0.000000 0.500000 0.500000 N\n0.258078 0.258078 0.000000 N\n0.500000 0.000000 0.500000 N\n0.741922 0.741922 0.000000 N\n",
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"energy": -74.58993119,
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{
"id": "mp-1041203",
"created_at": "2022-09-04T14:43:11.533164Z",
"structure_string": "Ca2 Sb6 P6 O26\n1.0\n6.977765 0.000000 0.000000\n0.000000 8.204796 0.000000\n0.000000 2.345523 10.920597\nCa Sb P O\n2 6 6 26\ndirect\n0.750000 0.374274 0.177710 Ca\n0.250000 0.625726 0.822290 Ca\n0.250000 0.648733 0.230642 Sb\n0.750000 0.351267 0.769358 Sb\n0.250000 0.239266 0.439206 Sb\n0.500000 0.000000 0.000000 Sb\n0.750000 0.760734 0.560794 Sb\n0.000000 0.000000 0.000000 Sb\n0.250000 0.808162 0.513476 P\n0.750000 0.191838 0.486524 P\n0.250000 0.261313 0.763132 P\n0.750000 0.738687 0.236868 P\n0.750000 0.685108 0.893754 P\n0.250000 0.314892 0.106246 P\n0.750000 0.677041 0.755357 O\n0.574296 0.228892 0.399271 O\n0.250000 0.194186 0.646596 O\n0.558793 0.774830 0.914329 O\n0.750000 0.302180 0.583697 O\n0.750000 0.129756 0.887661 O\n0.250000 0.697820 0.416303 O\n0.058793 0.225170 0.085671 O\n0.250000 0.993312 0.438701 O\n0.750000 0.006688 0.561299 O\n0.076951 0.374746 0.779886 O\n0.250000 0.870244 0.112339 O\n0.576951 0.625254 0.220114 O\n0.750000 0.504603 0.969022 O\n0.750000 0.805814 0.353404 O\n0.441207 0.225170 0.085671 O\n0.925704 0.228892 0.399271 O\n0.425704 0.771108 0.600729 O\n0.423049 0.374746 0.779886 O\n0.250000 0.322959 0.244643 O\n0.750000 0.899573 0.129784 O\n0.250000 0.100427 0.870216 O\n0.923049 0.625254 0.220114 O\n0.941207 0.774830 0.914329 O\n0.074296 0.771108 0.600729 O\n0.250000 0.495397 0.030978 O\n",
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"density": 3.751632236531667,
"density_atomic": 0.06397782683797862,
"volume": 625.2166098310663,
"volume_molar": 9.412856074731703,
"formula_full": "Ca2 Sb6 P6 O26",
"formula_reduced": "CaSb3P3O13",
"formula_anonymous": "AB3C3D13",
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{
"id": "mp-1078961",
"created_at": "2022-09-04T14:42:28.826823Z",
"structure_string": "Li3 Tb3 Ge3\n1.0\n3.545214 -6.140491 0.000000\n3.545214 6.140491 0.000000\n0.000000 0.000000 4.293168\nLi Tb Ge\n3 3 3\ndirect\n0.765279 0.765279 0.500000 Li\n0.234721 0.000000 0.500000 Li\n0.000000 0.234721 0.500000 Li\n0.421011 0.421011 0.000000 Tb\n0.578989 0.000000 0.000000 Tb\n0.000000 0.578989 0.000000 Tb\n0.000000 0.000000 0.000000 Ge\n0.666667 0.333333 0.500000 Ge\n0.333333 0.666667 0.500000 Ge\n",
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"elements": [
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],
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"density": 6.35648262622018,
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"volume": 186.91899361456115,
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"formula_full": "Li3 Tb3 Ge3",
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"spacegroup": 189
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{
"id": "mp-1223168",
"created_at": "2022-09-04T14:45:52.699126Z",
"structure_string": "La3 Nd1 Cu2 O8\n1.0\n-5.346112 0.000000 0.000000\n0.000000 -5.510831 0.008132\n-2.673056 -0.009885 6.544721\nLa Nd Cu O\n3 1 2 8\ndirect\n0.140591 0.512191 0.718818 La\n0.640352 0.986761 0.719296 La\n0.360945 0.012557 0.278109 La\n0.863018 0.482896 0.273964 Nd\n0.498780 0.499566 0.002440 Cu\n0.999727 0.998178 0.000547 Cu\n0.761185 0.250036 0.979041 O\n0.738253 0.747046 0.026938 O\n0.234808 0.747046 0.026938 O\n0.259774 0.250036 0.979041 O\n0.688369 0.557990 0.623262 O\n0.314644 0.446788 0.370712 O\n0.813742 0.061790 0.372516 O\n0.185811 0.947117 0.628377 O\n",
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{
"id": "mp-1019802",
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"structure_string": "K2 Al2 P8 O24\n1.0\n6.195047 8.425796 0.000000\n-6.195047 8.425796 0.000000\n0.000000 0.933869 5.058841\nK Al P O\n2 2 8 24\ndirect\n0.406703 0.406703 0.746678 K\n0.593297 0.593297 0.253322 K\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.069011 0.311881 0.531767 P\n0.311881 0.069011 0.531767 P\n0.930989 0.688119 0.468233 P\n0.688119 0.930989 0.468233 P\n0.802054 0.354308 0.836146 P\n0.354308 0.802054 0.836146 P\n0.197946 0.645692 0.163854 P\n0.645692 0.197946 0.163854 P\n0.912563 0.649384 0.760635 O\n0.649384 0.912563 0.760635 O\n0.087437 0.350616 0.239365 O\n0.350616 0.087437 0.239365 O\n0.857557 0.424431 0.012092 O\n0.424431 0.857557 0.012092 O\n0.142443 0.575569 0.987908 O\n0.575569 0.142443 0.987908 O\n0.095726 0.402300 0.708152 O\n0.402300 0.095726 0.708152 O\n0.904274 0.597700 0.291848 O\n0.597700 0.904274 0.291848 O\n0.923338 0.290245 0.615036 O\n0.290245 0.923338 0.615036 O\n0.076662 0.709755 0.384964 O\n0.709755 0.076662 0.384964 O\n0.678533 0.431602 0.713275 O\n0.431602 0.678533 0.713275 O\n0.321467 0.568398 0.286725 O\n0.568398 0.321467 0.286725 O\n0.785658 0.214342 0.000000 O\n0.214342 0.785658 0.000000 O\n0.160939 0.160939 0.598098 O\n0.839061 0.839061 0.401902 O\n",
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{
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{
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"structure_string": "La3 Zr1 Ga5 O14\n1.0\n4.177849 -7.236247 0.000000\n4.177849 7.236247 0.000000\n0.000000 0.000000 5.217339\nLa Zr Ga O\n3 1 5 14\ndirect\n0.573548 0.000000 0.000000 La\n0.000000 0.573548 0.000000 La\n0.426452 0.426452 0.000000 La\n0.000000 0.000000 0.000000 Zr\n0.333333 0.666667 0.530168 Ga\n0.666667 0.333333 0.469832 Ga\n0.245698 0.000000 0.500000 Ga\n0.000000 0.245698 0.500000 Ga\n0.754302 0.754302 0.500000 Ga\n0.149727 0.229655 0.245380 O\n0.770345 0.920072 0.245380 O\n0.229655 0.149727 0.754620 O\n0.079928 0.850273 0.245380 O\n0.920072 0.770345 0.754620 O\n0.850273 0.079928 0.754620 O\n0.333333 0.666667 0.180998 O\n0.666667 0.333333 0.819002 O\n0.458467 0.146459 0.300829 O\n0.853541 0.312008 0.300829 O\n0.146459 0.458467 0.699171 O\n0.687992 0.541533 0.300829 O\n0.312008 0.853541 0.699171 O\n0.541533 0.687992 0.699171 O\n",
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{
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"structure_string": "Ba1 Ga2 H2\n1.0\n2.285229 -3.958133 0.000000\n2.285229 3.958133 0.000000\n0.000000 0.000000 4.919158\nBa Ga H\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.468396 Ga\n0.666667 0.333333 0.531604 Ga\n0.333333 0.666667 0.124515 H\n0.666667 0.333333 0.875485 H\n",
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},
{
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"structure_string": "K6 Sn4 S6 Cl2 O24\n1.0\n7.676595 0.000000 0.000000\n0.000000 10.287507 0.000000\n0.000000 5.078479 9.080785\nK Sn S Cl O\n6 4 6 2 24\ndirect\n0.975669 0.321320 0.331579 K\n0.491083 0.328393 0.338143 K\n0.719487 0.007846 0.749439 K\n0.219487 0.992154 0.250561 K\n0.475669 0.678680 0.668421 K\n0.991083 0.671607 0.661857 K\n0.185675 0.729538 0.013333 Sn\n0.184972 0.233413 0.744769 Sn\n0.684972 0.766587 0.255231 Sn\n0.685675 0.270462 0.986667 Sn\n0.244464 0.593262 0.373099 S\n0.245597 0.389564 0.022414 S\n0.230311 0.043025 0.596308 S\n0.730311 0.956975 0.403692 S\n0.745597 0.610436 0.977586 S\n0.744464 0.406738 0.626901 S\n0.002569 0.003229 0.979251 Cl\n0.502569 0.996771 0.020749 Cl\n0.103293 0.645567 0.255078 O\n0.416773 0.629606 0.292900 O\n0.228599 0.428562 0.465573 O\n0.726793 0.329868 0.540153 O\n0.740253 0.505829 0.136934 O\n0.237746 0.474915 0.107876 O\n0.070430 0.108382 0.635237 O\n0.382904 0.095714 0.648264 O\n0.418396 0.306089 0.064469 O\n0.234268 0.106277 0.434853 O\n0.102557 0.280827 0.073198 O\n0.718463 0.120888 0.327118 O\n0.218463 0.879112 0.672882 O\n0.602557 0.719173 0.926802 O\n0.734268 0.893723 0.565147 O\n0.918396 0.693911 0.935531 O\n0.882904 0.904286 0.351736 O\n0.570430 0.891618 0.364763 O\n0.737746 0.525085 0.892124 O\n0.240253 0.494171 0.863066 O\n0.226793 0.670132 0.459847 O\n0.728599 0.571438 0.534427 O\n0.916773 0.370394 0.707100 O\n0.603293 0.354433 0.744922 O\n",
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{
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"structure_string": "Na6 H12 S4 N2 O20\n1.0\n5.590659 -7.775790 0.000000\n5.590659 7.775790 0.000000\n0.000000 0.000000 5.969924\nNa H S N O\n6 12 4 2 20\ndirect\n0.511225 0.761428 0.010978 Na\n0.761428 0.511225 0.010978 Na\n0.488775 0.238572 0.510978 Na\n0.238572 0.488775 0.510978 Na\n0.902187 0.902187 0.995700 Na\n0.097813 0.097813 0.495700 Na\n0.802492 0.348991 0.590881 H\n0.348991 0.802492 0.590881 H\n0.197508 0.651009 0.090881 H\n0.651009 0.197508 0.090881 H\n0.179321 0.768158 0.633451 H\n0.768158 0.179321 0.633451 H\n0.820679 0.231842 0.133451 H\n0.231842 0.820679 0.133451 H\n0.410447 0.410447 0.856922 H\n0.589553 0.589553 0.356922 H\n0.544785 0.544785 0.767176 H\n0.455215 0.455215 0.267176 H\n0.701600 0.892245 0.514547 S\n0.892245 0.701600 0.514547 S\n0.298400 0.107755 0.014547 S\n0.107755 0.298400 0.014547 S\n0.718930 0.718930 0.581638 N\n0.281070 0.281070 0.081638 N\n0.696360 0.696360 0.813129 O\n0.303640 0.303640 0.313129 O\n0.826368 0.007331 0.617968 O\n0.007331 0.826368 0.617968 O\n0.173632 0.992669 0.117968 O\n0.992669 0.173632 0.117968 O\n0.560904 0.883254 0.617380 O\n0.883254 0.560904 0.617380 O\n0.439096 0.116746 0.117380 O\n0.116746 0.439096 0.117380 O\n0.702989 0.896124 0.269103 O\n0.896124 0.702989 0.269103 O\n0.297011 0.103876 0.769103 O\n0.103876 0.297011 0.769103 O\n0.277489 0.743467 0.112690 O\n0.743467 0.277489 0.112690 O\n0.722511 0.256533 0.612690 O\n0.256533 0.722511 0.612690 O\n0.458638 0.458638 0.718419 O\n0.541362 0.541362 0.218419 O\n",
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]
}