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{
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"results": [
{
"id": "mp-1073795",
"created_at": "2022-09-04T14:39:12.319876Z",
"structure_string": "Mg4 Si4\n1.0\n2.168923 -5.879927 0.000000\n2.168923 5.879927 0.000000\n0.000000 0.000000 5.900243\nMg Si\n4 4\ndirect\n0.942148 0.057852 0.250000 Mg\n0.784200 0.215800 0.750000 Mg\n0.057852 0.942148 0.750000 Mg\n0.215800 0.784200 0.250000 Mg\n0.403439 0.596561 0.546849 Si\n0.403439 0.596561 0.953151 Si\n0.596561 0.403439 0.046849 Si\n0.596561 0.403439 0.453151 Si\n",
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.016419 0.000000 0.000000\n-0.326503 10.020440 0.000000\n-0.208363 -2.941563 9.684242\nLi Mn Co O\n9 2 5 16\ndirect\n0.999018 0.251256 0.247119 Li\n0.499069 0.502125 0.756039 Li\n0.003832 0.750297 0.246309 Li\n0.500597 0.498185 0.244256 Li\n0.002025 0.749246 0.751952 Li\n0.502993 0.997674 0.251292 Li\n0.497589 0.001890 0.748540 Li\n0.994814 0.249058 0.754692 Li\n0.000026 0.500034 0.000030 Li\n0.000053 0.999789 0.999938 Mn\n0.499744 0.250544 0.500454 Mn\n0.500298 0.749449 0.499526 Co\n0.998084 0.502110 0.499712 Co\n0.507343 0.738467 0.999272 Co\n0.001723 0.997799 0.500227 Co\n0.492870 0.261503 0.000821 Co\n0.476485 0.129814 0.110746 O\n0.964181 0.376993 0.618011 O\n0.496115 0.640086 0.114963 O\n0.973882 0.365487 0.114538 O\n0.504457 0.625513 0.614655 O\n0.975787 0.875185 0.113948 O\n0.006428 0.873776 0.616871 O\n0.506897 0.122364 0.613489 O\n0.493039 0.377445 0.386538 O\n0.028195 0.634755 0.885355 O\n0.495832 0.874944 0.385308 O\n0.993818 0.626030 0.382442 O\n0.523684 0.870651 0.889452 O\n0.035147 0.123364 0.382617 O\n0.022019 0.124506 0.885994 O\n0.503954 0.359661 0.884895 O\n",
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"elements": [
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],
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"density": 4.101513842634642,
"density_atomic": 0.10932157631728198,
"volume": 292.7144034872585,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"updated_at": "2021-11-28T01:34:44.780000Z",
"spacegroup": 1
},
{
"id": "mp-1218992",
"created_at": "2022-09-04T14:39:12.344270Z",
"structure_string": "Sm1 Y1 Fe4\n1.0\n0.000000 3.691833 3.691833\n3.691833 0.000000 3.691833\n3.691833 3.691833 0.000000\nSm Y Fe\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Sm\n0.000000 0.000000 0.000000 Y\n0.624987 0.624987 0.125038 Fe\n0.624987 0.125038 0.624987 Fe\n0.125038 0.624987 0.624987 Fe\n0.624987 0.624987 0.624987 Fe\n",
"nsites": 6,
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],
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"volume": 100.6366422680598,
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"formula_full": "Sm1 Y1 Fe4",
"formula_reduced": "SmYFe4",
"formula_anonymous": "ABC4",
"energy": -43.79781842,
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"updated_at": "2021-11-28T01:34:25.624000Z",
"spacegroup": 216
},
{
"id": "mp-42190",
"created_at": "2022-09-04T14:39:12.360865Z",
"structure_string": "K2 Na1 Ti1 O1 F5\n1.0\n-2.989532 2.989532 4.253010\n2.989532 -2.989532 4.253010\n2.989532 2.989532 -4.253010\nK Na Ti O F\n2 1 1 1 5\ndirect\n0.752737 0.252737 0.500000 K\n0.252737 0.752737 0.500000 K\n0.499990 0.499990 0.000000 Na\n0.020197 0.020197 0.000000 Ti\n0.221891 0.221891 0.000000 O\n0.225755 0.225755 0.459987 F\n0.765768 0.225755 0.000000 F\n0.225755 0.765768 0.000000 F\n0.765768 0.765768 0.540013 F\n0.769402 0.769402 0.000000 F\n",
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"O",
"F"
],
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"density": 2.840105275520685,
"density_atomic": 0.0657714159885912,
"volume": 152.04173195441945,
"volume_molar": 9.15616711223704,
"formula_full": "K2 Na1 Ti1 O1 F5",
"formula_reduced": "K2NaTiOF5",
"formula_anonymous": "ABCD2E5",
"energy": -59.20756867,
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"updated_at": "2021-11-28T01:34:32.576000Z",
"spacegroup": 107
},
{
"id": "mp-1045638",
"created_at": "2022-09-04T14:39:12.371474Z",
"structure_string": "Ba4 Ca2 Cu2 Bi4 F28\n1.0\n2.774999 7.218921 0.000000\n-2.774999 7.218921 0.000000\n0.000000 0.053257 16.367013\nBa Ca Cu Bi F\n4 2 2 4 28\ndirect\n0.284274 0.087645 0.125830 Ba\n0.087645 0.284274 0.625830 Ba\n0.715726 0.912355 0.874170 Ba\n0.912355 0.715726 0.374170 Ba\n0.571055 0.428945 0.250000 Ca\n0.428945 0.571055 0.750000 Ca\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.172535 0.050058 0.379189 Bi\n0.827465 0.949942 0.620811 Bi\n0.050058 0.172535 0.879189 Bi\n0.949942 0.827465 0.120811 Bi\n0.092448 0.862699 0.832003 F\n0.416195 0.884186 0.961079 F\n0.583805 0.115814 0.038921 F\n0.881485 0.600330 0.105010 F\n0.413618 0.629038 0.112198 F\n0.370962 0.586382 0.387802 F\n0.884186 0.416195 0.461079 F\n0.137301 0.907552 0.667997 F\n0.973025 0.363143 0.287139 F\n0.118515 0.399670 0.894990 F\n0.433000 0.810466 0.265300 F\n0.399670 0.118515 0.394990 F\n0.810466 0.433000 0.765300 F\n0.567000 0.189534 0.734700 F\n0.629038 0.413618 0.612198 F\n0.026975 0.636857 0.712861 F\n0.715843 0.138664 0.486977 F\n0.907552 0.137301 0.167997 F\n0.284157 0.861336 0.513023 F\n0.138664 0.715843 0.986977 F\n0.115814 0.583805 0.538921 F\n0.189534 0.567000 0.234700 F\n0.363143 0.973025 0.787139 F\n0.861336 0.284157 0.013023 F\n0.586382 0.370962 0.887802 F\n0.862699 0.092448 0.332003 F\n0.636857 0.026975 0.212861 F\n0.600330 0.881485 0.605010 F\n",
"nsites": 40,
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"elements": [
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"Ca",
"Cu",
"Bi",
"F"
],
"chemical_system": "Ba-Bi-Ca-Cu-F",
"density": 5.379693965774373,
"density_atomic": 0.060999383840101715,
"volume": 655.7443285796525,
"volume_molar": 9.872461623195896,
"formula_full": "Ba4 Ca2 Cu2 Bi4 F28",
"formula_reduced": "Ba2CaCuBi2F14",
"formula_anonymous": "ABC2D2E14",
"energy": -219.04240583,
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"updated_at": "2021-11-28T01:34:33.705000Z",
"spacegroup": 15
},
{
"id": "mp-1213183",
"created_at": "2022-09-04T14:39:12.278969Z",
"structure_string": "Ga8 As8 O48\n1.0\n8.795811 0.000000 0.000000\n0.000000 10.043511 0.000000\n0.000000 0.000000 10.151254\nGa As O\n8 8 48\ndirect\n0.357168 0.183578 0.127752 Ga\n0.642832 0.816422 0.872248 Ga\n0.142832 0.816422 0.627752 Ga\n0.642832 0.683578 0.372248 Ga\n0.857168 0.183578 0.372248 Ga\n0.357168 0.316422 0.627752 Ga\n0.857168 0.316422 0.872248 Ga\n0.142832 0.683578 0.127752 Ga\n0.040390 0.365937 0.159180 As\n0.959610 0.634063 0.840820 As\n0.459610 0.634063 0.659180 As\n0.959610 0.865937 0.340820 As\n0.540390 0.365937 0.340820 As\n0.040390 0.134063 0.659180 As\n0.540390 0.134063 0.840820 As\n0.459610 0.865937 0.159180 As\n0.493201 0.033763 0.167013 O\n0.506799 0.966237 0.832987 O\n0.006799 0.966237 0.667013 O\n0.506799 0.533763 0.332987 O\n0.993201 0.033763 0.332987 O\n0.493201 0.466237 0.667013 O\n0.993201 0.466237 0.832987 O\n0.006799 0.533763 0.167013 O\n0.223729 0.342992 0.102657 O\n0.776271 0.657008 0.897343 O\n0.276271 0.657008 0.602657 O\n0.776271 0.842992 0.397343 O\n0.723729 0.342992 0.397343 O\n0.223729 0.157008 0.602657 O\n0.723729 0.157008 0.897343 O\n0.276271 0.842992 0.102657 O\n0.402963 0.293727 0.440142 O\n0.597037 0.706273 0.559858 O\n0.097037 0.706273 0.940142 O\n0.597037 0.793727 0.059858 O\n0.902963 0.293727 0.059858 O\n0.402963 0.206273 0.940142 O\n0.902963 0.206273 0.559858 O\n0.097037 0.793727 0.440142 O\n0.192101 0.051947 0.057640 O\n0.807899 0.948053 0.942360 O\n0.307899 0.948053 0.557640 O\n0.807899 0.551947 0.442360 O\n0.692101 0.051947 0.442360 O\n0.192101 0.448053 0.557640 O\n0.692101 0.448053 0.942360 O\n0.307899 0.551947 0.057640 O\n0.259434 0.147332 0.305774 O\n0.740566 0.852669 0.694226 O\n0.240566 0.852669 0.805774 O\n0.740566 0.647331 0.194226 O\n0.759434 0.147332 0.194226 O\n0.259434 0.352668 0.805774 O\n0.759434 0.352668 0.694226 O\n0.240566 0.647331 0.305774 O\n0.027095 0.292586 0.311013 O\n0.972905 0.707414 0.688987 O\n0.472905 0.707414 0.811013 O\n0.972905 0.792586 0.188987 O\n0.527095 0.292586 0.188987 O\n0.027095 0.207414 0.811013 O\n0.527095 0.207414 0.688987 O\n0.472905 0.792586 0.311013 O\n",
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"volume": 896.7701483980369,
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"formula_full": "Ga8 As8 O48",
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"updated_at": "2021-11-28T01:34:33.523000Z",
"spacegroup": 61
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{
"id": "mp-760355",
"created_at": "2022-09-04T14:39:12.280341Z",
"structure_string": "V6 O2 F22\n1.0\n5.273222 0.000000 0.000000\n0.007537 5.455951 0.000000\n0.013330 2.644218 14.523959\nV O F\n6 2 22\ndirect\n0.005037 0.998087 0.001318 V\n0.508215 0.844695 0.333736 V\n0.000074 0.666759 0.666276 V\n0.510063 0.499912 0.993955 V\n0.025533 0.374695 0.329772 V\n0.500197 0.166675 0.666377 V\n0.580896 0.545000 0.885651 O\n0.204688 0.625287 0.310471 O\n0.198285 0.976518 0.641935 F\n0.298208 0.803230 0.975536 F\n0.698527 0.856642 0.691150 F\n0.081340 0.956321 0.118699 F\n0.412617 0.783920 0.450581 F\n0.085540 0.624670 0.784097 F\n0.577506 0.872137 0.215237 F\n0.913421 0.706026 0.549298 F\n0.301832 0.476765 0.642118 F\n0.207595 0.303618 0.975708 F\n0.792378 0.693650 0.026441 F\n0.713641 0.530250 0.357296 F\n0.801506 0.356001 0.691588 F\n0.408025 0.458518 0.115519 F\n0.072358 0.273477 0.449537 F\n0.413184 0.123954 0.784134 F\n0.907126 0.364895 0.218054 F\n0.584960 0.208823 0.549161 F\n0.911673 0.041614 0.884512 F\n0.289836 0.142547 0.308783 F\n0.703340 0.197454 0.026056 F\n0.792398 0.027860 0.357002 F\n",
"nsites": 30,
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"elements": [
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],
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"formula_full": "V6 O2 F22",
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{
"id": "mp-1224472",
"created_at": "2022-09-04T14:39:12.286747Z",
"structure_string": "Ho30 Si18 C2\n1.0\n7.288790 -12.624554 0.000000\n7.288790 12.624554 0.000000\n0.000000 0.000000 6.355475\nHo Si C\n30 18 2\ndirect\n0.074162 0.148324 0.769710 Ho\n0.074162 0.925838 0.769710 Ho\n0.851676 0.925838 0.769710 Ho\n0.925838 0.851676 0.269710 Ho\n0.925838 0.074162 0.269710 Ho\n0.148324 0.074162 0.269710 Ho\n0.251717 0.503435 0.239449 Ho\n0.251717 0.748283 0.239449 Ho\n0.496565 0.748283 0.239449 Ho\n0.748283 0.496565 0.739449 Ho\n0.748283 0.251717 0.739449 Ho\n0.503435 0.251717 0.739449 Ho\n0.415552 0.831104 0.761319 Ho\n0.415552 0.584448 0.761319 Ho\n0.168896 0.584448 0.761319 Ho\n0.584448 0.168896 0.261319 Ho\n0.584448 0.415552 0.261319 Ho\n0.831104 0.415552 0.261319 Ho\n0.012648 0.338327 0.503998 Ho\n0.325679 0.987352 0.503998 Ho\n0.661673 0.674321 0.503998 Ho\n0.325679 0.338327 0.503998 Ho\n0.661673 0.987352 0.503998 Ho\n0.012648 0.674321 0.503998 Ho\n0.987352 0.661673 0.003998 Ho\n0.674321 0.012648 0.003998 Ho\n0.338327 0.325679 0.003998 Ho\n0.674321 0.661673 0.003998 Ho\n0.338327 0.012648 0.003998 Ho\n0.987352 0.325679 0.003998 Ho\n0.136029 0.272058 0.234111 Si\n0.136029 0.863971 0.234111 Si\n0.727942 0.863971 0.234111 Si\n0.863971 0.727942 0.734111 Si\n0.863971 0.136029 0.734111 Si\n0.272058 0.136029 0.734111 Si\n0.201766 0.403532 0.783675 Si\n0.201766 0.798234 0.783675 Si\n0.596468 0.798234 0.783675 Si\n0.798234 0.596468 0.283675 Si\n0.798234 0.201766 0.283675 Si\n0.403532 0.201766 0.283675 Si\n0.465717 0.931435 0.243200 Si\n0.465717 0.534283 0.243200 Si\n0.068565 0.534283 0.243200 Si\n0.534283 0.068565 0.743200 Si\n0.534283 0.465717 0.743200 Si\n0.931435 0.465717 0.743200 Si\n0.000000 0.000000 0.016616 C\n0.000000 0.000000 0.516616 C\n",
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"volume": 1169.6326755269808,
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"formula_full": "Ho30 Si18 C2",
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"energy": -285.76085023,
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{
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"structure_string": "Pr2 Mn2 Si4\n1.0\n0.000000 0.000000 4.213442\n4.332067 0.000000 0.000000\n-2.166033 8.171912 0.000000\nPr Mn Si\n2 2 4\ndirect\n0.250000 0.393818 0.787637 Pr\n0.750000 0.606182 0.212363 Pr\n0.250000 0.186551 0.373102 Mn\n0.750000 0.813449 0.626898 Mn\n0.250000 0.042470 0.084941 Si\n0.750000 0.957530 0.915059 Si\n0.250000 0.749218 0.498435 Si\n0.750000 0.250782 0.501565 Si\n",
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"elements": [
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],
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"formula_full": "Pr2 Mn2 Si4",
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},
{
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"structure_string": "Li2 V2 Fe2 P4 H4 O20\n1.0\n5.302488 0.000000 0.000000\n-2.558928 6.968931 0.000000\n-1.466096 -3.446240 9.751646\nLi V Fe P H O\n2 2 2 4 4 20\ndirect\n0.434819 0.844681 0.783148 Li\n0.565181 0.155319 0.216852 Li\n0.500000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.998883 0.993232 0.253493 Fe\n0.001117 0.006768 0.746507 Fe\n0.130776 0.775790 0.976612 P\n0.126061 0.769588 0.475283 P\n0.869224 0.224210 0.023388 P\n0.873939 0.230412 0.524717 P\n0.286804 0.346941 0.247395 H\n0.713196 0.653059 0.752605 H\n0.307820 0.343537 0.745168 H\n0.692180 0.656463 0.254832 H\n0.830157 0.071995 0.597545 O\n0.181094 0.376986 0.071075 O\n0.691133 0.351286 0.564007 O\n0.778402 0.106889 0.868979 O\n0.221598 0.893111 0.131021 O\n0.669565 0.717279 0.685445 O\n0.330435 0.282721 0.314555 O\n0.169843 0.928005 0.402455 O\n0.818906 0.623014 0.928925 O\n0.682640 0.340995 0.065993 O\n0.308867 0.648714 0.435993 O\n0.187787 0.382175 0.577794 O\n0.826145 0.077649 0.106937 O\n0.683279 0.713062 0.179095 O\n0.316721 0.286938 0.820905 O\n0.795569 0.130769 0.367962 O\n0.204431 0.869231 0.632038 O\n0.317360 0.659005 0.934007 O\n0.812213 0.617825 0.422206 O\n0.173855 0.922351 0.893063 O\n",
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"formula_full": "Li2 V2 Fe2 P4 H4 O20",
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"spacegroup": 2
},
{
"id": "mp-780891",
"created_at": "2022-09-04T14:39:12.530752Z",
"structure_string": "Fe8 O14 F2\n1.0\n4.630697 5.508490 0.000000\n-4.630697 5.508490 0.000000\n0.000000 2.247525 5.040723\nFe O F\n8 14 2\ndirect\n0.759281 0.001275 0.496277 Fe\n0.002083 0.241739 0.985803 Fe\n0.742605 0.503684 0.520259 Fe\n0.241739 0.002083 0.485803 Fe\n0.500179 0.250012 0.999815 Fe\n0.001275 0.759281 0.996277 Fe\n0.250012 0.500179 0.499815 Fe\n0.503684 0.742605 0.020259 Fe\n0.825542 0.768038 0.346624 O\n0.768038 0.825542 0.846624 O\n0.735010 0.172744 0.148540 O\n0.980165 0.425138 0.652776 O\n0.670966 0.229569 0.659123 O\n0.425138 0.980165 0.152776 O\n0.085946 0.022287 0.828839 O\n0.570912 0.518330 0.864872 O\n0.329531 0.265229 0.344601 O\n0.022287 0.085946 0.328839 O\n0.518330 0.570912 0.364872 O\n0.265229 0.329531 0.844601 O\n0.229569 0.670966 0.159123 O\n0.172744 0.735010 0.648540 O\n0.477572 0.922164 0.652471 F\n0.922164 0.477572 0.152471 F\n",
"nsites": 24,
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"elements": [
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"chemical_system": "F-Fe-O",
"density": 4.576562888031863,
"density_atomic": 0.09332746797945607,
"volume": 257.15901780688034,
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"formula_full": "Fe8 O14 F2",
"formula_reduced": "Fe4O7F",
"formula_anonymous": "AB4C7",
"energy": -175.78638887,
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"spacegroup": 9
},
{
"id": "mp-777685",
"created_at": "2022-09-04T14:39:12.293366Z",
"structure_string": "Ti3 Fe2 Cu1 P6 O24\n1.0\n7.342347 -4.341237 0.000000\n7.342347 4.341237 0.000000\n4.775546 0.000000 7.067570\nTi Fe Cu P O\n3 2 1 6 24\ndirect\n0.857797 0.857797 0.857797 Ti\n0.644686 0.644686 0.644686 Ti\n0.354826 0.354826 0.354826 Ti\n0.003693 0.003693 0.003693 Fe\n0.501166 0.501166 0.501166 Fe\n0.145156 0.145156 0.145156 Cu\n0.954405 0.247938 0.542546 P\n0.542546 0.954405 0.247938 P\n0.749377 0.456702 0.044395 P\n0.456702 0.044395 0.749377 P\n0.044395 0.749377 0.456702 P\n0.247938 0.542546 0.954405 P\n0.885903 0.673335 0.512800 O\n0.673335 0.512800 0.885903 O\n0.942214 0.090191 0.742102 O\n0.512800 0.885903 0.673335 O\n0.981528 0.186312 0.391787 O\n0.759464 0.411269 0.567705 O\n0.742102 0.942214 0.090191 O\n0.567705 0.759464 0.411269 O\n0.814702 0.620063 0.998055 O\n0.411269 0.567705 0.759464 O\n0.903117 0.264367 0.051322 O\n0.620063 0.998055 0.814702 O\n0.391787 0.981528 0.186312 O\n0.090191 0.742102 0.942214 O\n0.586505 0.447623 0.238641 O\n0.186312 0.391787 0.981528 O\n0.447623 0.238641 0.586505 O\n0.264367 0.051322 0.903117 O\n0.238641 0.586505 0.447623 O\n0.998055 0.814702 0.620063 O\n0.496066 0.119926 0.312317 O\n0.051322 0.903117 0.264367 O\n0.312317 0.496066 0.119926 O\n0.119926 0.312317 0.496066 O\n",
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"formula_full": "Ti3 Fe2 Cu1 P6 O24",
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]
}