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{
"id": "mp-764443",
"created_at": "2022-09-04T14:40:58.885763Z",
"structure_string": "Li4 Mn3 Fe3 W2 O16\n1.0\n5.962360 0.000000 0.000000\n2.977454 5.265162 0.000000\n0.139266 0.208447 9.869249\nLi Mn Fe W O\n4 3 3 2 16\ndirect\n0.659983 0.677170 0.909890 Li\n0.995706 0.008097 0.987842 Li\n0.000063 0.993034 0.485225 Li\n0.340564 0.329362 0.408171 Li\n0.830164 0.340164 0.210597 Mn\n0.661513 0.171236 0.713655 Mn\n0.166652 0.174742 0.713395 Mn\n0.823928 0.833519 0.215912 Fe\n0.337200 0.831978 0.214197 Fe\n0.169402 0.660963 0.713442 Fe\n0.671392 0.665224 0.483632 W\n0.316978 0.355713 0.987141 W\n0.835776 0.809543 0.585332 O\n0.534279 0.957051 0.354492 O\n0.676931 0.658590 0.113730 O\n0.986249 0.012157 0.297836 O\n0.991931 0.012287 0.799900 O\n0.354041 0.813220 0.578813 O\n0.969121 0.526684 0.350785 O\n0.542774 0.501059 0.353809 O\n0.160812 0.656340 0.089889 O\n0.839643 0.329212 0.591122 O\n0.479161 0.486243 0.860961 O\n0.031922 0.485349 0.858891 O\n0.346824 0.316744 0.613643 O\n0.645069 0.163113 0.086559 O\n0.471999 0.050012 0.843337 O\n0.160220 0.181192 0.085645 O\n",
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"volume_molar": 6.6635691705769355,
"formula_full": "Li4 Mn3 Fe3 W2 O16",
"formula_reduced": "Li4Mn3Fe3(WO8)2",
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"spacegroup": 1
},
{
"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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],
"chemical_system": "Si-Ta-Te",
"density": 8.059766971376376,
"density_atomic": 0.03460678234487761,
"volume": 1040.258514681837,
"volume_molar": 17.40162000611819,
"formula_full": "Ta16 Si4 Te16",
"formula_reduced": "Ta4SiTe4",
"formula_anonymous": "AB4C4",
"energy": -287.02756643000004,
"energy_per_atom": -7.97298795638889,
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"energy_uncorrected": -280.55956643,
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"updated_at": "2021-11-28T01:35:11.976000Z",
"spacegroup": 55
},
{
"id": "mp-15703",
"created_at": "2022-09-04T14:42:55.914098Z",
"structure_string": "Be2 C2 N4\n1.0\n-1.881831 1.881831 3.493033\n1.881831 -1.881831 3.493033\n1.881831 1.881831 -3.493033\nBe C N\n2 2 4\ndirect\n0.750000 0.250000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.250000 0.750000 0.500000 C\n0.500000 0.500000 0.000000 C\n0.170386 0.125000 0.545386 N\n0.875000 0.420386 0.045386 N\n0.375000 0.829614 0.954614 N\n0.579614 0.625000 0.454614 N\n",
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"elements": [
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"C",
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"density": 3.2913397139121083,
"density_atomic": 0.16168363705067634,
"volume": 49.47934216430676,
"volume_molar": 3.724644540320729,
"formula_full": "Be2 C2 N4",
"formula_reduced": "BeCN2",
"formula_anonymous": "ABC2",
"energy": -63.784014330000005,
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"updated_at": "2021-11-28T01:35:57.692000Z",
"spacegroup": 122
},
{
"id": "mp-1233900",
"created_at": "2022-09-04T14:47:02.867364Z",
"structure_string": "Sr4 Sm2 Mg1 Ta2 O12\n1.0\n4.908075 -0.114912 -3.361736\n-0.173247 6.273850 -0.037984\n4.941593 -0.181657 6.865377\nSr Sm Mg Ta O\n4 2 1 2 12\ndirect\n0.048936 0.394308 0.304122 Sr\n0.980298 0.564086 0.745930 Sr\n0.447808 0.960799 0.242980 Sr\n0.503131 0.050972 0.730705 Sr\n0.001402 0.981541 0.505178 Sm\n0.462970 0.503826 0.992465 Sm\n0.864793 0.728269 0.159573 Mg\n0.976370 0.059451 0.979893 Ta\n0.513584 0.499724 0.503316 Ta\n0.900150 0.030900 0.226773 O\n0.097232 0.970044 0.767053 O\n0.629881 0.549704 0.263392 O\n0.404666 0.465309 0.729385 O\n0.163780 0.696501 0.066448 O\n0.786898 0.281994 0.932416 O\n0.327283 0.217525 0.452853 O\n0.706577 0.760611 0.566621 O\n0.273725 0.189190 0.048239 O\n0.718223 0.811721 0.962406 O\n0.251253 0.697589 0.468659 O\n0.784790 0.304684 0.539092 O\n",
"nsites": 21,
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"elements": [
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],
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"density": 6.473192881567171,
"density_atomic": 0.06658828219100803,
"volume": 315.3708026250271,
"volume_molar": 9.043844595248052,
"formula_full": "Sr4 Sm2 Mg1 Ta2 O12",
"formula_reduced": "Sr4Sm2MgTa2O12",
"formula_anonymous": "AB2C2D4E12",
"energy": -167.43321786,
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"updated_at": "2021-11-28T01:37:54.555000Z",
"spacegroup": 1
},
{
"id": "mp-1220680",
"created_at": "2022-09-04T14:47:57.832821Z",
"structure_string": "Nb4 Tl2 O14\n1.0\n-3.692965 3.792728 5.439310\n3.692965 -3.792728 5.439310\n3.692965 3.792728 -5.439310\nNb Tl O\n4 2 14\ndirect\n0.500000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Nb\n0.500000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.000000 0.500000 0.000000 Tl\n0.000000 0.000000 0.500000 Tl\n0.810325 0.060325 0.750000 O\n0.438005 0.688005 0.750000 O\n0.812325 0.686795 0.757235 O\n0.429560 0.055089 0.742765 O\n0.812325 0.055089 0.125530 O\n0.429560 0.686795 0.374470 O\n0.189675 0.939675 0.250000 O\n0.561995 0.311995 0.250000 O\n0.187675 0.313205 0.242765 O\n0.570440 0.944911 0.257235 O\n0.187675 0.944911 0.874470 O\n0.570440 0.313205 0.625530 O\n0.911680 0.661680 0.250000 O\n0.088320 0.338320 0.750000 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.472907023517029,
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"volume": 304.74086216894165,
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"formula_full": "Nb4 Tl2 O14",
"formula_reduced": "Nb2TlO7",
"formula_anonymous": "AB2C7",
"energy": -159.46070582,
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"energy_uncorrected": -149.84270582,
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"updated_at": "2021-11-28T01:38:14.472000Z",
"spacegroup": 74
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{
"id": "mp-555399",
"created_at": "2022-09-04T14:46:25.102757Z",
"structure_string": "Sr2 Fe6 P6 O24\n1.0\n-3.309440 5.293773 6.807697\n3.309440 -5.293773 6.807697\n3.309440 5.293773 -6.807697\nSr Fe P O\n2 6 6 24\ndirect\n0.750000 0.149766 0.399766 Sr\n0.250000 0.850234 0.600234 Sr\n0.617558 0.617558 0.500000 Fe\n0.382442 0.382442 0.500000 Fe\n0.117558 0.617558 0.000000 Fe\n0.882442 0.382442 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.323490 0.823490 0.000000 P\n0.750000 0.655601 0.905601 P\n0.176510 0.176510 0.500000 P\n0.676510 0.176510 0.000000 P\n0.250000 0.344399 0.094399 P\n0.823490 0.823490 0.500000 P\n0.573502 0.931677 0.777554 O\n0.073502 0.295948 0.641825 O\n0.842469 0.883896 0.041427 O\n0.345877 0.704052 0.777554 O\n0.139461 0.204318 0.342198 O\n0.342469 0.301042 0.958573 O\n0.637880 0.702737 0.342198 O\n0.860539 0.795682 0.657802 O\n0.366170 0.489575 0.355745 O\n0.154123 0.931677 0.358175 O\n0.639461 0.297263 0.935143 O\n0.633830 0.510425 0.644255 O\n0.862120 0.204318 0.064857 O\n0.845877 0.068323 0.641825 O\n0.360539 0.702737 0.064857 O\n0.362120 0.297263 0.657802 O\n0.657531 0.698958 0.041427 O\n0.926498 0.704052 0.358175 O\n0.157531 0.116103 0.958573 O\n0.866170 0.510425 0.876595 O\n0.133830 0.489575 0.123405 O\n0.137880 0.795682 0.935143 O\n0.654123 0.295948 0.222446 O\n0.426498 0.068323 0.222446 O\n",
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"density": 3.759658307704084,
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"volume": 477.06772401538194,
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"formula_full": "Sr2 Fe6 P6 O24",
"formula_reduced": "SrFe3(PO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -302.97588463,
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"spacegroup": 74
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{
"id": "mp-753644",
"created_at": "2022-09-04T14:43:18.194054Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n2.943721 -2.833630 -3.974800\n2.944025 8.499781 -3.973802\n2.943872 2.833794 3.974799\nLi V Si O\n4 4 4 16\ndirect\n0.999958 0.999997 0.999961 Li\n0.500050 0.499999 0.000053 Li\n0.749998 0.249999 0.000008 Li\n0.250002 0.750001 0.000004 Li\n0.750002 0.749986 0.000047 V\n0.750062 0.250002 0.500044 V\n0.249915 0.250002 0.999909 V\n0.249983 0.750005 0.499955 V\n0.183673 0.433715 0.382426 Si\n0.683861 0.933724 0.382640 Si\n0.816153 0.566291 0.617381 Si\n0.316354 0.066283 0.617559 Si\n0.641525 0.624713 0.267517 O\n0.141711 0.124626 0.267692 O\n0.892233 0.375291 0.266265 O\n0.392327 0.875374 0.266364 O\n0.107675 0.624621 0.733638 O\n0.607774 0.124711 0.733748 O\n0.358275 0.375375 0.732298 O\n0.858481 0.875283 0.732497 O\n0.125833 0.616360 0.257383 O\n0.626242 0.116365 0.257794 O\n0.366110 0.376078 0.257395 O\n0.866515 0.876077 0.257804 O\n0.873733 0.383647 0.742189 O\n0.374172 0.883640 0.742629 O\n0.633495 0.623918 0.742203 O\n0.133888 0.123916 0.742598 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.7559029202897865,
"density_atomic": 0.10557756747072433,
"volume": 265.207853058029,
"volume_molar": 5.703996506331596,
"formula_full": "Li4 V4 Si4 O16",
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"energy": -223.24557829,
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"updated_at": "2021-11-28T01:36:12.474000Z",
"spacegroup": 74
},
{
"id": "mp-1214849",
"created_at": "2022-09-04T14:47:56.280414Z",
"structure_string": "Ca9 Si6 W4 O28\n1.0\n7.517325 0.000000 0.000000\n-2.968166 -9.691613 0.000000\n-3.172568 0.374308 -9.854123\nCa Si W O\n9 6 4 28\ndirect\n0.792638 0.849649 0.460292 Ca\n0.207362 0.150351 0.539708 Ca\n0.661714 0.112763 0.919756 Ca\n0.338286 0.887237 0.080244 Ca\n0.888054 0.837885 0.088775 Ca\n0.111946 0.162115 0.911225 Ca\n0.299077 0.838431 0.445241 Ca\n0.700923 0.161569 0.554759 Ca\n0.000000 0.500000 0.000000 Ca\n0.414627 0.663489 0.853573 Si\n0.585373 0.336511 0.146427 Si\n0.741009 0.856078 0.748092 Si\n0.258991 0.143922 0.251908 Si\n0.158436 0.869403 0.741899 Si\n0.841564 0.130597 0.258101 Si\n0.888230 0.577323 0.387387 W\n0.111770 0.422677 0.612613 W\n0.494424 0.359355 0.784111 W\n0.505576 0.640645 0.215889 W\n0.918221 0.806567 0.720121 O\n0.081779 0.193433 0.279879 O\n0.825667 0.970191 0.872076 O\n0.174333 0.029809 0.127924 O\n0.847465 0.392124 0.494852 O\n0.152535 0.607876 0.505148 O\n0.605153 0.715439 0.799506 O\n0.394847 0.284561 0.200494 O\n0.278376 0.985126 0.864285 O\n0.721624 0.014874 0.135715 O\n0.625245 0.907486 0.603201 O\n0.374755 0.092514 0.396799 O\n0.066672 0.717576 0.046448 O\n0.933328 0.282424 0.953552 O\n0.326554 0.495511 0.818222 O\n0.673446 0.504489 0.181778 O\n0.242028 0.732382 0.775634 O\n0.757972 0.267618 0.224366 O\n0.454181 0.792753 0.292105 O\n0.545819 0.207247 0.707895 O\n0.951459 0.767864 0.317087 O\n0.048541 0.232136 0.682913 O\n0.644435 0.597488 0.405909 O\n0.355565 0.402512 0.594091 O\n0.484575 0.702595 0.017235 O\n0.515425 0.297405 0.982765 O\n0.157555 0.921939 0.590077 O\n0.842445 0.078061 0.409923 O\n",
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"formula_full": "Ca9 Si6 W4 O28",
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"energy": -374.734343,
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"updated_at": "2021-11-28T01:38:20.980000Z",
"spacegroup": 2
},
{
"id": "mp-12427",
"created_at": "2022-09-04T14:46:24.328908Z",
"structure_string": "Sr2 Ta1 Ga1 O6\n1.0\n-2.809899 2.809899 4.010871\n2.809899 -2.809899 4.010871\n2.809899 2.809899 -4.010871\nSr Ta Ga O\n2 1 1 6\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.500000 0.500000 0.000000 Ta\n0.000000 0.000000 0.000000 Ga\n0.781374 0.717401 0.498774 O\n0.717401 0.218626 0.936027 O\n0.282599 0.781374 0.063973 O\n0.218626 0.282599 0.501226 O\n0.250861 0.250861 0.000000 O\n0.749139 0.749139 0.000000 O\n",
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"elements": [
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],
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"density": 6.841673538225677,
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{
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{
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"structure_string": "Mg1 Mn4 O8\n1.0\n1.489849 7.119907 0.000000\n-1.489849 7.119907 0.000000\n0.000000 6.200493 7.137812\nMg Mn O\n1 4 8\ndirect\n0.662756 0.662756 0.803438 Mg\n0.367000 0.367000 0.437075 Mn\n0.855814 0.855814 0.794163 Mn\n0.162661 0.162661 0.159038 Mn\n0.647169 0.647169 0.508929 Mn\n0.144370 0.144370 0.381750 O\n0.548593 0.548593 0.241720 O\n0.466015 0.466015 0.713432 O\n0.859398 0.859398 0.582285 O\n0.835697 0.835697 0.339671 O\n0.210990 0.210990 0.902287 O\n0.160503 0.160503 0.655641 O\n0.784377 0.784377 0.049923 O\n",
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{
"id": "mp-768429",
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"structure_string": "Li8 Mn8 B16 O40\n1.0\n11.455663 0.000000 0.000000\n0.000000 5.470506 0.000000\n0.000000 2.310122 11.533984\nLi Mn B O\n8 8 16 40\ndirect\n0.639012 0.367833 0.079034 Li\n0.860988 0.867833 0.079034 Li\n0.121384 0.130785 0.422117 Li\n0.378616 0.630785 0.422117 Li\n0.621384 0.369215 0.577883 Li\n0.878616 0.869215 0.577883 Li\n0.139012 0.132167 0.920966 Li\n0.360988 0.632167 0.920966 Li\n0.376834 0.264108 0.234585 Mn\n0.876250 0.253610 0.263358 Mn\n0.123166 0.764108 0.234585 Mn\n0.623750 0.753610 0.263358 Mn\n0.376250 0.246390 0.736642 Mn\n0.876834 0.235892 0.765415 Mn\n0.123750 0.746390 0.736642 Mn\n0.623166 0.735892 0.765415 Mn\n0.369050 0.136980 0.004255 B\n0.130950 0.636980 0.004255 B\n0.115800 0.299277 0.170428 B\n0.384200 0.799277 0.170428 B\n0.628556 0.210035 0.331082 B\n0.871444 0.710035 0.331082 B\n0.384921 0.149868 0.506645 B\n0.884921 0.350132 0.493355 B\n0.115079 0.649868 0.506645 B\n0.615079 0.850132 0.493355 B\n0.128556 0.289965 0.668918 B\n0.371444 0.789965 0.668918 B\n0.615800 0.200723 0.829572 B\n0.884200 0.700723 0.829572 B\n0.869050 0.363020 0.995745 B\n0.630950 0.863020 0.995745 B\n0.387670 0.316350 0.068766 O\n0.111761 0.380103 0.049815 O\n0.826092 0.289485 0.104314 O\n0.112330 0.816350 0.068766 O\n0.388239 0.880103 0.049815 O\n0.673908 0.789485 0.104314 O\n0.052756 0.096431 0.224095 O\n0.569631 0.102236 0.249960 O\n0.181347 0.427770 0.237865 O\n0.447244 0.596431 0.224095 O\n0.693835 0.418749 0.292837 O\n0.930369 0.602236 0.249960 O\n0.318653 0.927770 0.237865 O\n0.806165 0.918749 0.292837 O\n0.352883 0.253549 0.397386 O\n0.626631 0.109874 0.451124 O\n0.922198 0.191718 0.423328 O\n0.147117 0.753549 0.397386 O\n0.873369 0.609874 0.451124 O\n0.577802 0.691718 0.423328 O\n0.422198 0.308282 0.576672 O\n0.126631 0.390126 0.548876 O\n0.852883 0.246451 0.602614 O\n0.077802 0.808282 0.576672 O\n0.373369 0.890126 0.548876 O\n0.647117 0.746451 0.602614 O\n0.193835 0.081251 0.707163 O\n0.681347 0.072230 0.762135 O\n0.069631 0.397764 0.750040 O\n0.306165 0.581251 0.707163 O\n0.552756 0.403569 0.775905 O\n0.818653 0.572230 0.762135 O\n0.430369 0.897764 0.750040 O\n0.947244 0.903569 0.775905 O\n0.326092 0.210515 0.895686 O\n0.611761 0.119897 0.950185 O\n0.887670 0.183650 0.931234 O\n0.173908 0.710515 0.895686 O\n0.888239 0.619897 0.950185 O\n0.612330 0.683650 0.931234 O\n",
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],
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"formula_full": "Li8 Mn8 B16 O40",
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}
]
}