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{
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{
"id": "mp-1226433",
"created_at": "2022-09-04T14:48:16.867156Z",
"structure_string": "Cr12 Ga4 S24\n1.0\n3.535234 -6.123205 0.000000\n3.535234 6.123205 0.000000\n0.000000 0.000000 17.320276\nCr Ga S\n12 4 24\ndirect\n0.169627 0.830373 0.209407 Cr\n0.843212 0.156788 0.539820 Cr\n0.504507 0.495493 0.871368 Cr\n0.169627 0.339254 0.209407 Cr\n0.843212 0.686424 0.539820 Cr\n0.504507 0.009014 0.871368 Cr\n0.333333 0.666667 0.040672 Cr\n0.000000 0.000000 0.383428 Cr\n0.666667 0.333333 0.714161 Cr\n0.660746 0.830373 0.209407 Cr\n0.313576 0.156788 0.539820 Cr\n0.990986 0.495493 0.871368 Cr\n0.000000 0.000000 0.999686 Ga\n0.666667 0.333333 0.335591 Ga\n0.333333 0.666667 0.664424 Ga\n0.666667 0.333333 0.082760 Ga\n0.179589 0.820411 0.955284 S\n0.846587 0.153413 0.288402 S\n0.513035 0.486965 0.621587 S\n0.179589 0.359178 0.955284 S\n0.846587 0.693173 0.288402 S\n0.513035 0.026069 0.621587 S\n0.333333 0.666667 0.801117 S\n0.000000 0.000000 0.134898 S\n0.666667 0.333333 0.468534 S\n0.640822 0.820411 0.955284 S\n0.306827 0.153413 0.288402 S\n0.973931 0.486965 0.621587 S\n0.820351 0.179649 0.795972 S\n0.486593 0.513407 0.127774 S\n0.154461 0.845539 0.460876 S\n0.820351 0.640702 0.795972 S\n0.486593 0.973185 0.127774 S\n0.154461 0.308923 0.460876 S\n0.666667 0.333333 0.949136 S\n0.333333 0.666667 0.280998 S\n0.000000 0.000000 0.616460 S\n0.359298 0.179649 0.795972 S\n0.026815 0.513407 0.127774 S\n0.691077 0.845539 0.460876 S\n",
"nsites": 40,
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"elements": [
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"density": 3.7034700587009377,
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"volume": 749.8627302954635,
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"formula_full": "Cr12 Ga4 S24",
"formula_reduced": "Cr3GaS6",
"formula_anonymous": "AB3C6",
"energy": -267.0849234,
"energy_per_atom": -6.677123085,
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"energy_uncorrected": -255.0129234,
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"updated_at": "2021-11-28T01:40:04.040000Z",
"spacegroup": 156
},
{
"id": "mp-27901",
"created_at": "2022-09-04T14:48:16.654614Z",
"structure_string": "K4 Mn1 Cl6\n1.0\n-4.494738 4.494738 4.494738\n4.494738 -4.494738 4.494738\n4.494738 4.494738 -4.494738\nK Mn Cl\n4 1 6\ndirect\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Mn\n0.713990 0.713990 0.000000 Cl\n0.713990 0.000000 0.713990 Cl\n0.000000 0.713990 0.713990 Cl\n0.000000 0.286010 0.286010 Cl\n0.286010 0.286010 0.000000 Cl\n0.286010 0.000000 0.286010 Cl\n",
"nsites": 11,
"nelements": 3,
"elements": [
"K",
"Mn",
"Cl"
],
"chemical_system": "Cl-K-Mn",
"density": 1.9386180659158285,
"density_atomic": 0.03028444011153572,
"volume": 363.2228286039854,
"volume_molar": 19.885263646350495,
"formula_full": "K4 Mn1 Cl6",
"formula_reduced": "K4MnCl6",
"formula_anonymous": "AB4C6",
"energy": -47.03942106,
"energy_per_atom": -4.276311005454546,
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"updated_at": "2021-11-28T01:39:00.707000Z",
"spacegroup": 229
},
{
"id": "mp-850631",
"created_at": "2022-09-04T14:48:16.663884Z",
"structure_string": "Li6 Nb2 P6 O22\n1.0\n8.230644 0.000000 0.000000\n-2.417540 7.995058 0.000000\n-1.294496 -0.717874 5.925171\nLi Nb P O\n6 2 6 22\ndirect\n0.819479 0.621899 0.997485 Li\n0.536581 0.399519 0.143773 Li\n0.947218 0.721297 0.426736 Li\n0.052782 0.278703 0.573264 Li\n0.463419 0.600481 0.856227 Li\n0.180521 0.378101 0.002515 Li\n0.727162 0.881386 0.669344 Nb\n0.272838 0.118614 0.330656 Nb\n0.623185 0.906582 0.232475 P\n0.869046 0.150950 0.127191 P\n0.312120 0.607819 0.383490 P\n0.687880 0.392181 0.616510 P\n0.130954 0.849050 0.872809 P\n0.376815 0.093418 0.767525 P\n0.627254 0.692684 0.099330 O\n0.893992 0.390625 0.112905 O\n0.443507 0.946473 0.219606 O\n0.693077 0.129890 0.180579 O\n0.747027 0.903264 0.411944 O\n0.161862 0.040474 0.037991 O\n0.340628 0.421882 0.233505 O\n0.188548 0.768977 0.308084 O\n0.776243 0.541218 0.526982 O\n0.479594 0.738645 0.501215 O\n0.999388 0.901644 0.712559 O\n0.000612 0.098356 0.287441 O\n0.520406 0.261355 0.498785 O\n0.223757 0.458782 0.473018 O\n0.811452 0.231023 0.691916 O\n0.659372 0.578118 0.766495 O\n0.838138 0.959526 0.962009 O\n0.252973 0.096736 0.588056 O\n0.306923 0.870110 0.819421 O\n0.556493 0.053527 0.780394 O\n0.106008 0.609375 0.887095 O\n0.372746 0.307316 0.900670 O\n",
"nsites": 36,
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"elements": [
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"Nb",
"P",
"O"
],
"chemical_system": "Li-Nb-O-P",
"density": 3.2592505767875735,
"density_atomic": 0.09233071016487668,
"volume": 389.90277379773346,
"volume_molar": 6.522359407012196,
"formula_full": "Li6 Nb2 P6 O22",
"formula_reduced": "Li3NbP3O11",
"formula_anonymous": "AB3C3D11",
"energy": -222.49539227,
"energy_per_atom": -6.180427563055556,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:46.004000Z",
"spacegroup": 2
},
{
"id": "mp-1188281",
"created_at": "2022-09-04T14:48:16.665813Z",
"structure_string": "Cs10 Te6\n1.0\n-7.557546 7.557546 3.582459\n7.557546 -7.557546 3.582459\n7.557546 7.557546 -3.582459\nCs Te\n10 6\ndirect\n0.275711 0.590448 0.866159 Cs\n0.724289 0.409552 0.133841 Cs\n0.409552 0.275711 0.685263 Cs\n0.590448 0.724289 0.314737 Cs\n0.087717 0.781222 0.868939 Cs\n0.912283 0.218778 0.131061 Cs\n0.218778 0.087717 0.306495 Cs\n0.781222 0.912283 0.693505 Cs\n0.250000 0.750000 0.500000 Cs\n0.750000 0.250000 0.500000 Cs\n0.697571 0.697571 0.000000 Te\n0.302429 0.302429 0.000000 Te\n0.342988 0.845385 0.188373 Te\n0.657012 0.154615 0.811627 Te\n0.154615 0.342988 0.497604 Te\n0.845385 0.657012 0.502396 Te\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Cs",
"Te"
],
"chemical_system": "Cs-Te",
"density": 4.2497040024584685,
"density_atomic": 0.019548667691282943,
"volume": 818.4700999922695,
"volume_molar": 30.805888437529514,
"formula_full": "Cs10 Te6",
"formula_reduced": "Cs5Te3",
"formula_anonymous": "A3B5",
"energy": -45.62821715,
"energy_per_atom": -2.851763571875,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:40:04.537000Z",
"spacegroup": 87
},
{
"id": "mp-1213198",
"created_at": "2022-09-04T14:48:16.668511Z",
"structure_string": "Cu2 Ag4 P4 O14\n1.0\n2.855135 7.925961 0.000000\n-2.855135 7.925961 0.000000\n0.000000 3.833007 7.477452\nCu Ag P O\n2 4 4 14\ndirect\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.371929 0.094924 0.706106 Ag\n0.628071 0.905076 0.293894 Ag\n0.905076 0.628071 0.793894 Ag\n0.094924 0.371929 0.206106 Ag\n0.564340 0.235098 0.843940 P\n0.435660 0.764902 0.156060 P\n0.764902 0.435660 0.656060 P\n0.235098 0.564340 0.343940 P\n0.521591 0.478409 0.750000 O\n0.478409 0.521591 0.250000 O\n0.700117 0.100524 0.002782 O\n0.299883 0.899476 0.997218 O\n0.899476 0.299883 0.497218 O\n0.100524 0.700117 0.502782 O\n0.728330 0.067838 0.699442 O\n0.271670 0.932162 0.300558 O\n0.932162 0.271670 0.800558 O\n0.067838 0.728330 0.199442 O\n0.668193 0.692565 0.594255 O\n0.331807 0.307435 0.405745 O\n0.307435 0.331807 0.905745 O\n0.692565 0.668193 0.094255 O\n",
"nsites": 24,
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"elements": [
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"Ag",
"P",
"O"
],
"chemical_system": "Ag-Cu-O-P",
"density": 4.447658522514229,
"density_atomic": 0.07091678410800119,
"volume": 338.42482145622563,
"volume_molar": 8.49184129786358,
"formula_full": "Cu2 Ag4 P4 O14",
"formula_reduced": "CuAg2P2O7",
"formula_anonymous": "AB2C2D7",
"energy": -154.64730785,
"energy_per_atom": -6.443637827083333,
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"updated_at": "2021-11-28T01:40:02.375000Z",
"spacegroup": 15
},
{
"id": "mp-1274978",
"created_at": "2022-09-04T14:48:16.682175Z",
"structure_string": "Li4 Nb4 Fe4 O16\n1.0\n3.145544 5.419393 0.029300\n-3.144651 1.836264 5.101573\n6.214538 -3.543965 5.012004\nLi Nb Fe O\n4 4 4 16\ndirect\n0.271868 0.023706 0.125739 Li\n0.773590 0.521508 0.624169 Li\n0.725229 0.974874 0.874883 Li\n0.226087 0.476295 0.375151 Li\n0.770579 0.227989 0.228608 Nb\n0.269727 0.727219 0.728904 Nb\n0.978166 0.020044 0.521504 Nb\n0.477425 0.519473 0.021221 Nb\n0.995927 0.507343 0.996906 Fe\n0.257741 0.246579 0.752749 Fe\n0.497466 0.006636 0.495951 Fe\n0.756480 0.747416 0.254179 Fe\n0.534519 0.024191 0.263757 O\n0.036068 0.520838 0.762881 O\n0.773990 0.784463 0.486396 O\n0.270046 0.286508 0.986637 O\n0.227693 0.213401 0.512493 O\n0.728430 0.713963 0.014862 O\n0.464168 0.978077 0.735389 O\n0.962910 0.477792 0.238048 O\n0.768993 0.242034 0.486439 O\n0.269224 0.742854 0.985533 O\n0.992422 0.018842 0.263356 O\n0.493173 0.519034 0.764299 O\n0.229824 0.760101 0.512263 O\n0.727737 0.260898 0.011721 O\n0.010892 0.978132 0.738258 O\n0.509626 0.479792 0.237702 O\n",
"nsites": 28,
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"density_atomic": 0.08162227237909826,
"volume": 343.04362257831735,
"volume_molar": 7.378060649953362,
"formula_full": "Li4 Nb4 Fe4 O16",
"formula_reduced": "LiNbFeO4",
"formula_anonymous": "ABCD4",
"energy": -229.69773529,
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"updated_at": "2021-11-28T01:38:52.230000Z",
"spacegroup": 24
},
{
"id": "mp-22453",
"created_at": "2022-09-04T14:48:16.698428Z",
"structure_string": "Yb4 Ge4 Pt4\n1.0\n4.421947 0.000000 0.000000\n0.000000 7.063521 0.000000\n0.000000 0.000000 7.488080\nYb Ge Pt\n4 4 4\ndirect\n0.750000 0.490575 0.799318 Yb\n0.250000 0.009425 0.299318 Yb\n0.750000 0.990575 0.700682 Yb\n0.250000 0.509425 0.200682 Yb\n0.250000 0.683691 0.582744 Ge\n0.250000 0.183691 0.917256 Ge\n0.750000 0.316309 0.417256 Ge\n0.750000 0.816309 0.082744 Ge\n0.250000 0.797222 0.907872 Pt\n0.250000 0.297222 0.592128 Pt\n0.750000 0.702778 0.407872 Pt\n0.750000 0.202778 0.092128 Pt\n",
"nsites": 12,
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"elements": [
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],
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"density": 12.517279658476076,
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"volume": 233.8865507906975,
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"formula_full": "Yb4 Ge4 Pt4",
"formula_reduced": "YbGePt",
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"energy": -61.18144764,
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"updated_at": "2021-11-28T01:38:46.415000Z",
"spacegroup": 62
},
{
"id": "mp-1222152",
"created_at": "2022-09-04T14:48:17.100957Z",
"structure_string": "Mg2 Zn1 Sb2\n1.0\n2.244953 -3.888372 0.000000\n2.244953 3.888372 0.000000\n0.000000 0.000000 7.247356\nMg Zn Sb\n2 1 2\ndirect\n0.000000 0.000000 0.373304 Mg\n0.333333 0.666667 0.006776 Mg\n0.666667 0.333333 0.626807 Zn\n0.666667 0.333333 0.225138 Sb\n0.000000 0.000000 0.767975 Sb\n",
"nsites": 5,
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"elements": [
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"Zn",
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],
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"density": 4.692322656554511,
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"volume": 126.5274195293821,
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"formula_full": "Mg2 Zn1 Sb2",
"formula_reduced": "Mg2ZnSb2",
"formula_anonymous": "AB2C2",
"energy": -14.30440933,
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"updated_at": "2021-11-28T01:38:49.797000Z",
"spacegroup": 156
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{
"id": "mp-1094117",
"created_at": "2022-09-04T14:48:16.640464Z",
"structure_string": "Na4 Cd4 Cu4 Se8\n1.0\n3.744368 0.000000 0.000000\n0.000000 8.030436 0.000000\n0.000000 0.000000 17.598955\nNa Cd Cu Se\n4 4 4 8\ndirect\n0.250000 0.144220 0.924187 Na\n0.250000 0.644220 0.575813 Na\n0.750000 0.855780 0.075813 Na\n0.750000 0.355780 0.424187 Na\n0.250000 0.117900 0.242477 Cd\n0.250000 0.617900 0.257523 Cd\n0.750000 0.882100 0.757523 Cd\n0.750000 0.382100 0.742477 Cd\n0.250000 0.632358 0.892730 Cu\n0.250000 0.132358 0.607270 Cu\n0.750000 0.367642 0.107270 Cu\n0.750000 0.867642 0.392730 Cu\n0.250000 0.152214 0.099379 Se\n0.250000 0.652214 0.400621 Se\n0.750000 0.847786 0.900621 Se\n0.750000 0.347786 0.599379 Se\n0.250000 0.577309 0.115684 Se\n0.250000 0.077309 0.384316 Se\n0.750000 0.422691 0.884316 Se\n0.750000 0.922691 0.615684 Se\n",
"nsites": 20,
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"elements": [
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"density": 4.479305329304014,
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"volume": 529.181351477859,
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"formula_full": "Na4 Cd4 Cu4 Se8",
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{
"id": "mp-770826",
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"structure_string": "Li16 Cr4 O20\n1.0\n5.009942 0.000000 0.000000\n-0.996498 8.813212 0.000000\n-1.047281 -3.675356 8.054985\nLi Cr O\n16 4 20\ndirect\n0.515873 0.104456 0.914628 Li\n0.976822 0.199692 0.802360 Li\n0.745674 0.047931 0.461780 Li\n0.284371 0.156778 0.356584 Li\n0.000000 0.000000 0.000000 Li\n0.003479 0.395955 0.594935 Li\n0.214584 0.549763 0.934975 Li\n0.742287 0.642942 0.839564 Li\n0.500000 0.500000 0.500000 Li\n0.257713 0.357058 0.160436 Li\n0.785416 0.450237 0.065025 Li\n0.996521 0.604045 0.405065 Li\n0.715629 0.843222 0.643416 Li\n0.254326 0.952069 0.538220 Li\n0.023178 0.800308 0.197640 Li\n0.484127 0.895544 0.085372 Li\n0.477160 0.298987 0.739435 Cr\n0.787451 0.213647 0.246535 Cr\n0.212549 0.786353 0.753465 Cr\n0.522840 0.701013 0.260565 Cr\n0.608823 0.103180 0.681058 O\n0.894787 0.031332 0.222958 O\n0.367857 0.319782 0.917933 O\n0.178154 0.181212 0.585309 O\n0.829594 0.405045 0.817652 O\n0.659610 0.272401 0.436175 O\n0.436197 0.143070 0.140530 O\n0.870313 0.228933 0.056587 O\n0.398113 0.479048 0.714506 O\n0.086326 0.364381 0.357219 O\n0.913674 0.635619 0.642781 O\n0.601887 0.520952 0.285494 O\n0.129687 0.771067 0.943413 O\n0.563803 0.856930 0.859470 O\n0.340390 0.727599 0.563825 O\n0.170406 0.594955 0.182348 O\n0.821846 0.818788 0.414691 O\n0.632143 0.680218 0.082067 O\n0.105213 0.968668 0.777042 O\n0.391177 0.896820 0.318942 O\n",
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"elements": [
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],
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"formula_full": "Li16 Cr4 O20",
"formula_reduced": "Li4CrO5",
"formula_anonymous": "AB4C5",
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"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:38:48.846000Z",
"spacegroup": 2
},
{
"id": "mp-1402444",
"created_at": "2022-09-04T14:48:16.648916Z",
"structure_string": "Ti4 Zn1 O8\n1.0\n5.337787 -2.980788 0.000000\n5.337787 2.980788 0.000000\n3.673221 0.000000 4.887179\nTi Zn O\n4 1 8\ndirect\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Zn\n0.272709 0.755491 0.755491 O\n0.244509 0.244509 0.727291 O\n0.727291 0.244509 0.244509 O\n0.244509 0.727291 0.244509 O\n0.268903 0.268903 0.268903 O\n0.731097 0.731097 0.731097 O\n0.755491 0.272709 0.755491 O\n0.755491 0.755491 0.272709 O\n",
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"elements": [
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"O"
],
"chemical_system": "O-Ti-Zn",
"density": 4.1094629506901885,
"density_atomic": 0.08359162768653496,
"volume": 155.51796704748287,
"volume_molar": 7.204239140530642,
"formula_full": "Ti4 Zn1 O8",
"formula_reduced": "Ti4ZnO8",
"formula_anonymous": "AB4C8",
"energy": -111.75450856,
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"energy_uncorrected": -106.25850855999998,
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"updated_at": "2021-11-28T01:38:53.774000Z",
"spacegroup": 166
},
{
"id": "mp-7339",
"created_at": "2022-09-04T14:48:16.652485Z",
"structure_string": "Ba4 Si4 O12\n1.0\n4.638022 0.000000 0.000000\n0.000000 5.691674 0.000000\n0.000000 0.000000 12.707909\nBa Si O\n4 4 12\ndirect\n0.729410 0.815600 0.857908 Ba\n0.229410 0.684400 0.142092 Ba\n0.270590 0.315600 0.642092 Ba\n0.770590 0.184400 0.357908 Ba\n0.181079 0.303472 0.927031 Si\n0.681079 0.196528 0.072969 Si\n0.818921 0.803472 0.572969 Si\n0.318921 0.696528 0.427031 Si\n0.240224 0.580173 0.906356 O\n0.740224 0.919827 0.093644 O\n0.759776 0.080173 0.593644 O\n0.259776 0.419827 0.406356 O\n0.249512 0.121641 0.832520 O\n0.749512 0.378359 0.167480 O\n0.750488 0.621641 0.667480 O\n0.250488 0.878359 0.332520 O\n0.670841 0.723176 0.457442 O\n0.170841 0.776824 0.542558 O\n0.329159 0.223176 0.042558 O\n0.829159 0.276824 0.957442 O\n",
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"chemical_system": "Ba-O-Si",
"density": 4.22550248405267,
"density_atomic": 0.0596187790712664,
"volume": 335.46476985200644,
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"formula_full": "Ba4 Si4 O12",
"formula_reduced": "BaSiO3",
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"updated_at": "2021-11-28T01:40:03.787000Z",
"spacegroup": 19
}
]
}