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{
"id": "mp-566385",
"created_at": "2022-09-04T14:41:17.497891Z",
"structure_string": "Na8 Yb4 Mo4 P4 O32\n1.0\n-3.489578 6.146844 9.112851\n3.489578 -6.146844 9.112851\n3.489578 6.146844 -9.112851\nNa Yb Mo P O\n8 4 4 4 32\ndirect\n0.715750 0.143070 0.557719 Na\n0.784250 0.341969 0.427320 Na\n0.284250 0.856930 0.442281 Na\n0.914650 0.841969 0.057719 Na\n0.585350 0.643070 0.927320 Na\n0.085350 0.158031 0.942281 Na\n0.215750 0.658031 0.572680 Na\n0.414650 0.356930 0.072680 Na\n0.819092 0.750000 0.569092 Yb\n0.680908 0.250000 0.930908 Yb\n0.319092 0.750000 0.069092 Yb\n0.180908 0.250000 0.430908 Yb\n0.071712 0.321712 0.750000 Mo\n0.928288 0.678288 0.250000 Mo\n0.428288 0.178288 0.250000 Mo\n0.571712 0.821712 0.750000 Mo\n0.932270 0.250000 0.182270 P\n0.432270 0.250000 0.682270 P\n0.067730 0.750000 0.817730 P\n0.567730 0.750000 0.317730 P\n0.154871 0.585802 0.718853 O\n0.845129 0.414198 0.281147 O\n0.073987 0.336060 0.272617 O\n0.926013 0.663940 0.727383 O\n0.563443 0.801370 0.227383 O\n0.866949 0.085802 0.930931 O\n0.602323 0.269345 0.407001 O\n0.394565 0.912408 0.062456 O\n0.133051 0.914198 0.069069 O\n0.573987 0.301370 0.737928 O\n0.897677 0.304678 0.667022 O\n0.894565 0.832109 0.482158 O\n0.436557 0.198630 0.772617 O\n0.105435 0.167891 0.517842 O\n0.366949 0.436019 0.781147 O\n0.605435 0.087592 0.937544 O\n0.849952 0.412408 0.017842 O\n0.150048 0.587592 0.982158 O\n0.637657 0.804678 0.907001 O\n0.137657 0.230655 0.832978 O\n0.650048 0.667891 0.562456 O\n0.633051 0.563981 0.218853 O\n0.063443 0.836060 0.762072 O\n0.102323 0.695322 0.332978 O\n0.362343 0.195322 0.092999 O\n0.397677 0.730655 0.592999 O\n0.345129 0.063981 0.430931 O\n0.654871 0.936019 0.569069 O\n0.426013 0.698630 0.262072 O\n0.862343 0.769345 0.167022 O\n0.936557 0.163940 0.237928 O\n0.349952 0.332109 0.437544 O\n",
"nsites": 52,
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"elements": [
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"Mo",
"P",
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],
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"density_atomic": 0.0665064828891266,
"volume": 781.8786641700711,
"volume_molar": 9.054968024755649,
"formula_full": "Na8 Yb4 Mo4 P4 O32",
"formula_reduced": "Na2YbMoPO8",
"formula_anonymous": "ABCD2E8",
"energy": -371.36517656,
"energy_per_atom": -7.141638010769231,
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"updated_at": "2021-11-28T01:35:17.649000Z",
"spacegroup": 73
},
{
"id": "mp-1113494",
"created_at": "2022-09-04T14:41:17.514001Z",
"structure_string": "Rb2 Lu1 Au1 Cl6\n1.0\n0.000000 5.338783 5.338783\n5.338783 0.000000 5.338783\n5.338783 5.338783 0.000000\nRb Lu Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Au\n0.758261 0.241739 0.241739 Cl\n0.241739 0.241739 0.758261 Cl\n0.241739 0.758261 0.758261 Cl\n0.241739 0.758261 0.241739 Cl\n0.758261 0.241739 0.758261 Cl\n0.758261 0.758261 0.241739 Cl\n",
"nsites": 10,
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"elements": [
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"Au",
"Cl"
],
"chemical_system": "Au-Cl-Lu-Rb",
"density": 4.122653828608794,
"density_atomic": 0.03285815679225068,
"volume": 304.3384345392866,
"volume_molar": 18.327688914736296,
"formula_full": "Rb2 Lu1 Au1 Cl6",
"formula_reduced": "Rb2LuAuCl6",
"formula_anonymous": "ABC2D6",
"energy": -41.26951832,
"energy_per_atom": -4.1269518320000005,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:16.575000Z",
"spacegroup": 225
},
{
"id": "mp-1245885",
"created_at": "2022-09-04T14:41:17.671468Z",
"structure_string": "Rb4 Zn4 N4\n1.0\n11.249840 0.000000 0.000000\n0.000000 3.571021 0.000000\n0.000000 0.000000 6.709208\nRb Zn N\n4 4 4\ndirect\n0.656970 0.250000 0.055340 Rb\n0.156970 0.250000 0.444660 Rb\n0.343030 0.750000 0.944660 Rb\n0.843030 0.750000 0.555340 Rb\n0.554986 0.250000 0.607197 Zn\n0.054986 0.250000 0.892803 Zn\n0.445014 0.750000 0.392803 Zn\n0.945014 0.750000 0.107197 Zn\n0.920337 0.250000 0.196218 N\n0.420337 0.250000 0.303782 N\n0.079663 0.750000 0.803782 N\n0.579663 0.750000 0.696218 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Zn",
"N"
],
"chemical_system": "N-Rb-Zn",
"density": 4.063275601582223,
"density_atomic": 0.04452164885120343,
"volume": 269.53179654476423,
"volume_molar": 13.526320150735433,
"formula_full": "Rb4 Zn4 N4",
"formula_reduced": "RbZnN",
"formula_anonymous": "ABC",
"energy": -42.09482124,
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"energy_uncorrected": -40.65082124,
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"total_magnetization": 9.73e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.728000Z",
"spacegroup": 62
},
{
"id": "mp-20009",
"created_at": "2022-09-04T14:41:17.333198Z",
"structure_string": "Na2 Pr4 Os2 O12\n1.0\n6.012254 0.000000 0.000000\n0.000000 5.602085 0.000000\n0.000000 5.471926 8.073744\nNa Pr Os O\n2 4 2 12\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.429569 0.773733 0.246571 Pr\n0.070431 0.773733 0.746571 Pr\n0.929569 0.226267 0.253429 Pr\n0.570431 0.226267 0.753429 Pr\n0.000000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n0.719221 0.732314 0.431882 O\n0.219221 0.267686 0.068118 O\n0.280779 0.267686 0.568118 O\n0.780779 0.732314 0.931882 O\n0.049612 0.612086 0.269469 O\n0.549612 0.387914 0.230531 O\n0.950388 0.387914 0.730531 O\n0.450388 0.612086 0.769469 O\n0.326723 0.843506 0.948581 O\n0.826723 0.156494 0.551419 O\n0.673277 0.156494 0.051419 O\n0.173277 0.843506 0.448581 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Na",
"Pr",
"Os",
"O"
],
"chemical_system": "Na-O-Os-Pr",
"density": 7.218180029876784,
"density_atomic": 0.07354751556446755,
"volume": 271.93304690855456,
"volume_molar": 8.188095428894991,
"formula_full": "Na2 Pr4 Os2 O12",
"formula_reduced": "NaPr2OsO6",
"formula_anonymous": "ABC2D6",
"energy": -157.25713234,
"energy_per_atom": -7.862856617,
"energy_above_hull": null,
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"energy_uncorrected": -149.01313234,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:18.537000Z",
"spacegroup": 14
},
{
"id": "mp-542284",
"created_at": "2022-09-04T14:41:17.354188Z",
"structure_string": "Rb4 Co2 H24 Se4 O28\n1.0\n12.731807 0.000000 0.000000\n0.000000 6.456322 0.000000\n0.000000 2.329469 9.082199\nRb Co H Se O\n4 2 24 4 28\ndirect\n0.346051 0.656428 0.131431 Rb\n0.846051 0.343572 0.368569 Rb\n0.653949 0.343572 0.868569 Rb\n0.153949 0.656428 0.631431 Rb\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.087677 0.689290 0.199435 H\n0.587677 0.310710 0.300565 H\n0.912323 0.310710 0.800565 H\n0.412323 0.689290 0.699435 H\n0.124177 0.910300 0.235500 H\n0.624177 0.089700 0.264500 H\n0.875823 0.089700 0.764500 H\n0.375823 0.910300 0.735500 H\n0.096329 0.072892 0.728841 H\n0.596329 0.927108 0.771159 H\n0.903671 0.927108 0.271159 H\n0.403671 0.072892 0.228841 H\n0.184372 0.998993 0.850253 H\n0.684372 0.001007 0.649747 H\n0.815628 0.001007 0.149747 H\n0.315628 0.998993 0.350253 H\n0.944914 0.677919 0.899396 H\n0.444914 0.322081 0.600604 H\n0.055086 0.322081 0.100604 H\n0.555086 0.677919 0.399396 H\n0.865252 0.688171 0.027510 H\n0.365252 0.311829 0.472490 H\n0.134748 0.311829 0.972490 H\n0.634748 0.688171 0.527510 H\n0.140634 0.267762 0.400854 Se\n0.640634 0.732238 0.099146 Se\n0.859366 0.732238 0.599146 Se\n0.359366 0.267762 0.900854 Se\n0.246659 0.416778 0.412955 O\n0.746659 0.583222 0.087045 O\n0.753341 0.583222 0.587045 O\n0.253341 0.416778 0.912955 O\n0.069426 0.230030 0.554763 O\n0.569426 0.769970 0.945237 O\n0.930574 0.769970 0.445237 O\n0.430574 0.230030 0.054763 O\n0.066172 0.403871 0.260134 O\n0.566172 0.596129 0.239866 O\n0.933828 0.596129 0.739866 O\n0.433828 0.403871 0.760134 O\n0.179032 0.032362 0.370408 O\n0.679032 0.967638 0.129592 O\n0.820968 0.967638 0.629592 O\n0.320968 0.032362 0.870408 O\n0.108827 0.839874 0.154742 O\n0.608827 0.160126 0.345258 O\n0.891173 0.160126 0.845258 O\n0.391173 0.839874 0.654742 O\n0.110219 0.972018 0.826312 O\n0.610219 0.027982 0.673688 O\n0.889781 0.027982 0.173688 O\n0.389781 0.972018 0.326312 O\n0.939794 0.717387 0.995528 O\n0.439794 0.282613 0.504472 O\n0.060206 0.282613 0.004472 O\n0.560206 0.717387 0.495528 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
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"Co",
"H",
"Se",
"O"
],
"chemical_system": "Co-H-O-Rb-Se",
"density": 2.775306186246487,
"density_atomic": 0.0830472866016097,
"volume": 746.5626215751431,
"volume_molar": 7.251459989161491,
"formula_full": "Rb4 Co2 H24 Se4 O28",
"formula_reduced": "Rb2CoH12(SeO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -338.86218813,
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"updated_at": "2021-11-28T01:35:29.401000Z",
"spacegroup": 14
},
{
"id": "mp-1189988",
"created_at": "2022-09-04T14:41:17.367919Z",
"structure_string": "Nb8 Cr2 Si6\n1.0\n0.000000 0.000000 -4.950064\n-4.972796 -4.972796 -2.475032\n-4.972796 4.972796 -2.475032\nNb Cr Si\n8 2 6\ndirect\n0.220674 0.698795 0.859857 Nb\n0.779326 0.301205 0.140143 Nb\n0.279326 0.140143 0.301205 Nb\n0.720674 0.859857 0.698795 Nb\n0.080531 0.140143 0.698795 Nb\n0.919469 0.859857 0.301205 Nb\n0.580531 0.698795 0.140143 Nb\n0.419469 0.301205 0.859857 Nb\n0.750000 0.500000 0.500000 Cr\n0.250000 0.500000 0.500000 Cr\n0.653961 0.192079 0.500000 Si\n0.346039 0.807921 0.500000 Si\n0.846039 0.500000 0.807921 Si\n0.153961 0.500000 0.192079 Si\n0.250000 0.000000 0.000000 Si\n0.750000 0.000000 0.000000 Si\n",
"nsites": 16,
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"elements": [
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],
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"density": 6.88963952831776,
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"volume": 244.81729584400577,
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"formula_full": "Nb8 Cr2 Si6",
"formula_reduced": "Nb4CrSi3",
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"energy": -141.66732666,
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"spacegroup": 140
},
{
"id": "mp-1226794",
"created_at": "2022-09-04T14:41:17.385704Z",
"structure_string": "Cd1 Hg4 Te5\n1.0\n-2.171439 3.045576 10.991835\n2.171439 -3.045576 10.991835\n2.171439 3.045576 -10.991835\nCd Hg Te\n1 4 5\ndirect\n0.000000 0.000000 0.000000 Cd\n0.600374 0.600374 0.000000 Hg\n0.200840 0.200840 0.000000 Hg\n0.799160 0.799160 0.000000 Hg\n0.399626 0.399626 0.000000 Hg\n0.300542 0.800542 0.500000 Te\n0.902239 0.402239 0.500000 Te\n0.500000 0.000000 0.500000 Te\n0.097761 0.597761 0.500000 Te\n0.699458 0.199458 0.500000 Te\n",
"nsites": 10,
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"Hg",
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],
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"volume": 290.7684403634398,
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"formula_full": "Cd1 Hg4 Te5",
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"updated_at": "2021-11-28T01:35:15.413000Z",
"spacegroup": 71
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{
"id": "mp-1045708",
"created_at": "2022-09-04T14:41:17.387305Z",
"structure_string": "Zn2 W4 O12\n1.0\n5.347412 0.000000 0.000000\n0.000000 5.472090 0.000000\n0.000000 0.000000 7.670839\nZn W O\n2 4 12\ndirect\n0.501870 0.235089 0.500000 Zn\n0.001870 0.764911 0.000000 Zn\n0.502102 0.747598 0.749148 W\n0.002102 0.252402 0.750852 W\n0.002102 0.252402 0.249148 W\n0.502102 0.747598 0.250852 W\n0.678093 0.060287 0.305719 O\n0.178093 0.939713 0.194281 O\n0.799194 0.539436 0.700807 O\n0.299194 0.460564 0.799193 O\n0.299194 0.460564 0.200807 O\n0.799194 0.539436 0.299193 O\n0.178093 0.939713 0.805719 O\n0.678093 0.060287 0.694281 O\n0.135400 0.226159 0.500000 O\n0.635400 0.773841 0.000000 O\n0.406972 0.726187 0.500000 O\n0.906972 0.273813 0.000000 O\n",
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"volume": 224.46040675243796,
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"formula_full": "Zn2 W4 O12",
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{
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},
{
"id": "mp-1190149",
"created_at": "2022-09-04T14:41:17.478619Z",
"structure_string": "Rb2 Tb4 Ag6 Te10\n1.0\n4.589617 0.000000 0.000000\n-2.294809 8.156025 0.000000\n0.000000 0.000000 18.543275\nRb Tb Ag Te\n2 4 6 10\ndirect\n0.442302 0.884604 0.250000 Rb\n0.557698 0.115396 0.750000 Rb\n0.309191 0.618381 0.905551 Tb\n0.690809 0.381619 0.094449 Tb\n0.309191 0.618381 0.594449 Tb\n0.690809 0.381619 0.405551 Tb\n0.163774 0.327547 0.250000 Ag\n0.836226 0.672453 0.750000 Ag\n0.915206 0.830412 0.469015 Ag\n0.084794 0.169588 0.530985 Ag\n0.915206 0.830412 0.030985 Ag\n0.084794 0.169588 0.969015 Ag\n0.937811 0.875621 0.878379 Te\n0.062189 0.124379 0.121621 Te\n0.937811 0.875621 0.621621 Te\n0.062189 0.124379 0.378379 Te\n0.676118 0.352237 0.927555 Te\n0.323882 0.647763 0.072445 Te\n0.676118 0.352237 0.572445 Te\n0.323882 0.647763 0.427555 Te\n0.760553 0.521107 0.250000 Te\n0.239447 0.478893 0.750000 Te\n",
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{
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"structure_string": "Mg1 Ni9 O13\n1.0\n2.957483 0.000617 0.000397\n-1.478074 4.826368 -0.772662\n-0.000389 0.056217 16.962914\nMg Ni O\n1 9 13\ndirect\n0.443634 0.885918 0.771969 Mg\n0.501617 0.002696 0.482233 Ni\n0.658027 0.316311 0.064698 Ni\n0.365155 0.730838 0.982058 Ni\n0.751482 0.502322 0.399112 Ni\n0.256529 0.512566 0.560323 Ni\n0.946685 0.892827 0.137159 Ni\n0.084605 0.169332 0.900916 Ni\n0.998862 0.998012 0.328012 Ni\n0.020377 0.040124 0.643392 Ni\n0.010491 0.019947 0.032985 O\n0.880494 0.760268 0.232004 O\n0.074671 0.148335 0.773978 O\n0.306975 0.615768 0.089867 O\n0.715732 0.433077 0.953518 O\n0.573966 0.145881 0.163447 O\n0.447204 0.893252 0.886137 O\n0.611316 0.222936 0.301883 O\n0.391765 0.782396 0.657831 O\n0.387446 0.774176 0.372675 O\n0.624614 0.248974 0.589920 O\n0.123062 0.245873 0.436405 O\n0.866956 0.733172 0.510315 O\n",
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{
"id": "mp-1212202",
"created_at": "2022-09-04T14:41:15.716132Z",
"structure_string": "Mn8 Cr12 N8 O48\n1.0\n10.400628 0.000000 0.000000\n0.000000 10.400628 0.000000\n0.000000 0.000000 10.400628\nMn Cr N O\n8 12 8 48\ndirect\n0.336715 0.336715 0.336715 Mn\n0.163285 0.663285 0.836715 Mn\n0.663285 0.836715 0.163285 Mn\n0.836715 0.163285 0.663285 Mn\n0.602345 0.602345 0.602345 Mn\n0.897655 0.397655 0.102345 Mn\n0.397655 0.102345 0.897655 Mn\n0.102345 0.897655 0.397655 Mn\n0.018863 0.210479 0.375062 Cr\n0.481137 0.789521 0.875062 Cr\n0.981137 0.710479 0.124938 Cr\n0.375062 0.018863 0.210479 Cr\n0.518863 0.289521 0.624938 Cr\n0.875062 0.481137 0.789521 Cr\n0.124938 0.981137 0.710479 Cr\n0.624938 0.518863 0.289521 Cr\n0.210479 0.375062 0.018863 Cr\n0.710479 0.124938 0.981137 Cr\n0.289521 0.624938 0.518863 Cr\n0.789521 0.875062 0.481137 Cr\n0.047146 0.047146 0.047146 N\n0.452854 0.952854 0.547146 N\n0.952854 0.547146 0.452854 N\n0.547146 0.452854 0.952854 N\n0.818307 0.818307 0.818307 N\n0.681693 0.181693 0.318307 N\n0.181693 0.318307 0.681693 N\n0.318307 0.681693 0.181693 N\n0.014006 0.052987 0.331687 O\n0.485994 0.947013 0.831687 O\n0.985994 0.552987 0.168313 O\n0.331687 0.014006 0.052987 O\n0.514006 0.447013 0.668313 O\n0.831687 0.485994 0.947013 O\n0.168313 0.985994 0.552987 O\n0.668313 0.514006 0.447013 O\n0.052987 0.331687 0.014006 O\n0.552987 0.168313 0.985994 O\n0.447013 0.668313 0.514006 O\n0.947013 0.831687 0.485994 O\n0.269843 0.488935 0.437191 O\n0.230157 0.511065 0.937191 O\n0.730157 0.988935 0.062809 O\n0.437191 0.269843 0.488935 O\n0.769843 0.011065 0.562809 O\n0.937191 0.230157 0.511065 O\n0.062809 0.730157 0.988935 O\n0.562809 0.769843 0.011065 O\n0.488935 0.437191 0.269843 O\n0.988935 0.062809 0.730157 O\n0.011065 0.562809 0.769843 O\n0.511065 0.937191 0.230157 O\n0.047275 0.801757 0.238805 O\n0.452725 0.198243 0.738805 O\n0.952725 0.301757 0.261195 O\n0.238805 0.047275 0.801757 O\n0.547275 0.698243 0.761195 O\n0.738805 0.452725 0.198243 O\n0.261195 0.952725 0.301757 O\n0.761195 0.547275 0.698243 O\n0.801757 0.238805 0.047275 O\n0.301757 0.261195 0.952725 O\n0.698243 0.761195 0.547275 O\n0.198243 0.738805 0.452725 O\n0.171548 0.250517 0.398236 O\n0.328452 0.749483 0.898236 O\n0.828452 0.750517 0.101764 O\n0.398236 0.171548 0.250517 O\n0.671548 0.249483 0.601764 O\n0.898236 0.328452 0.749483 O\n0.101764 0.828452 0.750517 O\n0.601764 0.671548 0.249483 O\n0.250517 0.398236 0.171548 O\n0.750517 0.101764 0.828452 O\n0.249483 0.601764 0.671548 O\n0.749483 0.898236 0.328452 O\n",
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"formula_full": "Mn8 Cr12 N8 O48",
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}
]
}