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{
"id": "mp-850422",
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"structure_string": "Fe6 O8 F4\n1.0\n3.201594 4.625340 0.000000\n-3.201594 4.625340 0.000000\n0.000000 3.180800 6.814030\nFe O F\n6 8 4\ndirect\n0.835215 0.835215 0.671338 Fe\n0.500000 0.500000 0.500000 Fe\n0.815348 0.815348 0.162299 Fe\n0.500000 0.500000 0.000000 Fe\n0.164785 0.164785 0.328662 Fe\n0.184652 0.184652 0.837701 Fe\n0.806967 0.193033 0.500000 O\n0.133294 0.524034 0.162616 O\n0.405788 0.405788 0.783557 O\n0.594212 0.594212 0.216443 O\n0.524034 0.133294 0.162616 O\n0.193033 0.806967 0.500000 O\n0.866706 0.475966 0.837384 O\n0.475966 0.866706 0.837384 O\n0.054952 0.054952 0.132961 F\n0.734894 0.734894 0.463839 F\n0.945048 0.945048 0.867039 F\n0.265106 0.265106 0.536161 F\n",
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"formula_full": "Fe6 O8 F4",
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{
"id": "mp-850428",
"created_at": "2022-09-04T14:40:43.794497Z",
"structure_string": "V3 Cr2 Sn1 P6 O24\n1.0\n7.499393 -4.337414 0.000000\n7.499393 4.337414 0.000000\n4.990768 0.000000 7.081405\nV Cr Sn P O\n3 2 1 6 24\ndirect\n0.356235 0.356235 0.356235 V\n0.143553 0.143553 0.143553 V\n0.642482 0.642482 0.642482 V\n0.002532 0.002532 0.002532 Cr\n0.499309 0.499309 0.499309 Cr\n0.855394 0.855394 0.855394 Sn\n0.451561 0.748071 0.045671 P\n0.748071 0.045671 0.451561 P\n0.045671 0.451561 0.748071 P\n0.957431 0.539064 0.253875 P\n0.253875 0.957431 0.539064 P\n0.539064 0.253875 0.957431 P\n0.691595 0.885283 0.494649 O\n0.885283 0.494649 0.691595 O\n0.494649 0.691595 0.885283 O\n0.257194 0.911237 0.062429 O\n0.606607 0.809646 0.017761 O\n0.435928 0.586630 0.241437 O\n0.911237 0.062429 0.257194 O\n0.586630 0.241437 0.435928 O\n0.993946 0.386651 0.188861 O\n0.241437 0.435928 0.586630 O\n0.943771 0.739634 0.090073 O\n0.188861 0.993946 0.386651 O\n0.809646 0.017761 0.606607 O\n0.062429 0.257194 0.911237 O\n0.759570 0.558939 0.412607 O\n0.017761 0.606607 0.809646 O\n0.412607 0.759570 0.558939 O\n0.090073 0.943771 0.739634 O\n0.558939 0.412607 0.759570 O\n0.386651 0.188861 0.993946 O\n0.739634 0.090073 0.943771 O\n0.502774 0.314565 0.113036 O\n0.113036 0.502774 0.314565 O\n0.314565 0.113036 0.502774 O\n",
"nsites": 36,
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"elements": [
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"Sn",
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],
"chemical_system": "Cr-O-P-Sn-V",
"density": 3.4075131873252538,
"density_atomic": 0.07814407987288965,
"volume": 460.6874898080334,
"volume_molar": 7.7064580833195615,
"formula_full": "V3 Cr2 Sn1 P6 O24",
"formula_reduced": "V3Cr2Sn(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -292.69384565000007,
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"updated_at": "2021-11-28T01:35:11.731000Z",
"spacegroup": 146
},
{
"id": "mp-850438",
"created_at": "2022-09-04T14:41:30.018059Z",
"structure_string": "Li2 V2 Ge2 O10\n1.0\n6.460304 0.000000 0.000000\n0.000000 4.761758 0.000000\n0.000000 0.308679 6.565419\nLi V Ge O\n2 2 2 10\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.750000 0.386474 0.754002 V\n0.250000 0.613526 0.245998 V\n0.250000 0.497237 0.743708 Ge\n0.750000 0.502763 0.256292 Ge\n0.250000 0.679205 0.972327 O\n0.750000 0.727992 0.714362 O\n0.470279 0.276486 0.728705 O\n0.029721 0.276486 0.728705 O\n0.250000 0.752588 0.540199 O\n0.750000 0.247412 0.459801 O\n0.970279 0.723514 0.271295 O\n0.529721 0.723514 0.271295 O\n0.250000 0.272008 0.285638 O\n0.750000 0.320795 0.027673 O\n",
"nsites": 16,
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"elements": [
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"V",
"Ge",
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],
"chemical_system": "Ge-Li-O-V",
"density": 3.461694199333258,
"density_atomic": 0.07922044178772832,
"volume": 201.96807337772873,
"volume_molar": 7.601751043166819,
"formula_full": "Li2 V2 Ge2 O10",
"formula_reduced": "LiVGeO5",
"formula_anonymous": "ABCD5",
"energy": -116.94025123,
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"updated_at": "2021-11-28T01:35:31.068000Z",
"spacegroup": 11
},
{
"id": "mp-850441",
"created_at": "2022-09-04T14:47:13.891275Z",
"structure_string": "Li2 Mn4 P4 H18 O26\n1.0\n5.629397 0.000000 0.000000\n0.000000 9.063962 0.000000\n0.000000 0.000000 10.163178\nLi Mn P H O\n2 4 4 18 26\ndirect\n0.128012 0.000000 0.000000 Li\n0.128012 0.500000 0.500000 Li\n0.051522 0.151853 0.604200 Mn\n0.051522 0.348147 0.104200 Mn\n0.051522 0.651853 0.895800 Mn\n0.051522 0.848147 0.395800 Mn\n0.785077 0.149329 0.319645 P\n0.785077 0.350671 0.819645 P\n0.785077 0.649329 0.180355 P\n0.785077 0.850671 0.680355 P\n0.383556 0.000000 0.500000 H\n0.359834 0.980302 0.751232 H\n0.393180 0.149971 0.788683 H\n0.438449 0.193429 0.131185 H\n0.439947 0.242388 0.977755 H\n0.439947 0.257612 0.477755 H\n0.438449 0.306571 0.631185 H\n0.393180 0.350029 0.288683 H\n0.359834 0.519698 0.251232 H\n0.383556 0.500000 0.000000 H\n0.359834 0.480302 0.748768 H\n0.393180 0.649971 0.711317 H\n0.438449 0.693429 0.368815 H\n0.439947 0.742388 0.522245 H\n0.439947 0.757612 0.022245 H\n0.438449 0.806571 0.868815 H\n0.393180 0.850029 0.211317 H\n0.359834 0.019698 0.248768 H\n0.209333 0.000000 0.500000 O\n0.794606 0.020586 0.655344 O\n0.271837 0.069830 0.780940 O\n0.522319 0.182869 0.281543 O\n0.952610 0.179804 0.200038 O\n0.854987 0.239125 0.441282 O\n0.336026 0.205380 0.048840 O\n0.336026 0.294620 0.548840 O\n0.854987 0.260875 0.941282 O\n0.952610 0.320196 0.700038 O\n0.522319 0.317131 0.781543 O\n0.271837 0.430170 0.280940 O\n0.794606 0.479414 0.155344 O\n0.209333 0.500000 0.000000 O\n0.794606 0.520586 0.844656 O\n0.271837 0.569830 0.719060 O\n0.522319 0.682869 0.218457 O\n0.952610 0.679804 0.299962 O\n0.854987 0.739125 0.058718 O\n0.336026 0.705380 0.451160 O\n0.336026 0.794620 0.951160 O\n0.854987 0.760875 0.558718 O\n0.952610 0.820196 0.799962 O\n0.522319 0.817131 0.718457 O\n0.271837 0.930170 0.219060 O\n0.794606 0.979414 0.344656 O\n",
"nsites": 54,
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"elements": [
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"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.5349909914553588,
"density_atomic": 0.10413201551415639,
"volume": 518.5725036951665,
"volume_molar": 5.783178910218356,
"formula_full": "Li2 Mn4 P4 H18 O26",
"formula_reduced": "LiMn2P2H9O13",
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"energy": -351.18727662,
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"updated_at": "2021-11-28T01:37:59.459000Z",
"spacegroup": 32
},
{
"id": "mp-850445",
"created_at": "2022-09-04T14:42:56.284084Z",
"structure_string": "Na6 Zn8 As6 H24 O38\n1.0\n9.491565 -5.554102 0.000000\n9.491565 5.554102 0.000000\n6.241517 0.000000 9.054354\nNa Zn As H O\n6 8 6 24 38\ndirect\n0.663677 0.061158 0.947557 Na\n0.561158 0.163677 0.447557 Na\n0.947557 0.663677 0.061158 Na\n0.447557 0.561158 0.163677 Na\n0.163677 0.447557 0.561158 Na\n0.061158 0.947557 0.663677 Na\n0.989868 0.005493 0.292457 Zn\n0.792457 0.505493 0.489868 Zn\n0.505493 0.489868 0.792457 Zn\n0.999133 0.999133 0.999133 Zn\n0.499133 0.499133 0.499133 Zn\n0.005493 0.292457 0.989868 Zn\n0.489868 0.792457 0.505493 Zn\n0.292457 0.989868 0.005493 Zn\n0.837650 0.308402 0.804262 As\n0.808402 0.337650 0.304262 As\n0.337650 0.304262 0.808402 As\n0.804262 0.837650 0.308402 As\n0.308402 0.804262 0.837650 As\n0.304262 0.808402 0.337650 As\n0.749746 0.009744 0.684606 H\n0.800277 0.146160 0.618784 H\n0.451992 0.031277 0.234093 H\n0.646160 0.300277 0.118784 H\n0.951992 0.734093 0.531277 H\n0.509744 0.249746 0.184606 H\n0.300277 0.118784 0.646160 H\n0.883823 0.621311 0.675607 H\n0.383823 0.175607 0.121311 H\n0.734093 0.531277 0.951992 H\n0.249746 0.184606 0.509744 H\n0.175607 0.121311 0.383823 H\n0.621311 0.675607 0.883823 H\n0.684606 0.749746 0.009744 H\n0.031277 0.234093 0.451992 H\n0.675607 0.883823 0.621311 H\n0.121311 0.383823 0.175607 H\n0.618784 0.800277 0.146160 H\n0.234093 0.451992 0.031277 H\n0.184606 0.509744 0.249746 H\n0.531277 0.951992 0.734093 H\n0.146160 0.618784 0.800277 H\n0.118784 0.646160 0.300277 H\n0.009744 0.684606 0.749746 H\n0.962016 0.134169 0.808913 O\n0.806117 0.049287 0.696450 O\n0.806959 0.165394 0.346067 O\n0.939481 0.388135 0.135318 O\n0.855740 0.326871 0.439991 O\n0.826871 0.355740 0.939991 O\n0.888135 0.439481 0.635318 O\n0.665394 0.306959 0.846067 O\n0.458090 0.131933 0.168867 O\n0.958090 0.668867 0.631933 O\n0.388135 0.135318 0.939481 O\n0.549287 0.306117 0.196450 O\n0.846067 0.665394 0.306959 O\n0.634169 0.462016 0.308913 O\n0.462016 0.308913 0.634169 O\n0.939991 0.826871 0.355740 O\n0.306117 0.196450 0.549287 O\n0.668867 0.631933 0.958090 O\n0.072983 0.072983 0.072983 O\n0.572983 0.572983 0.572983 O\n0.131933 0.168867 0.458090 O\n0.696450 0.806117 0.049287 O\n0.326871 0.439991 0.855740 O\n0.808913 0.962016 0.134169 O\n0.165394 0.346067 0.806959 O\n0.439481 0.635318 0.888135 O\n0.635318 0.888135 0.439481 O\n0.168867 0.458090 0.131933 O\n0.631933 0.958090 0.668867 O\n0.308913 0.634169 0.462016 O\n0.196450 0.549287 0.306117 O\n0.439991 0.855740 0.326871 O\n0.346067 0.806959 0.165394 O\n0.306959 0.846067 0.665394 O\n0.355740 0.939991 0.826871 O\n0.049287 0.696450 0.806117 O\n0.134169 0.808913 0.962016 O\n0.135318 0.939481 0.388135 O\n",
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"elements": [
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"formula_full": "Na6 Zn8 As6 H24 O38",
"formula_reduced": "Na3Zn4As3H12O19",
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"energy": -448.64408707,
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"spacegroup": 161
},
{
"id": "mp-850462",
"created_at": "2022-09-04T14:44:59.775835Z",
"structure_string": "Li4 Mn1 V3 P8 O28\n1.0\n7.165181 0.000000 0.000000\n-0.054583 8.297521 0.000000\n-3.520714 -0.076239 9.088444\nLi Mn V P O\n4 1 3 8 28\ndirect\n0.325378 0.360905 0.751676 Li\n0.674518 0.861660 0.748601 Li\n0.324779 0.360458 0.250739 Li\n0.674459 0.862214 0.250298 Li\n0.268156 0.999071 0.241705 Mn\n0.271606 0.999711 0.743473 V\n0.728000 0.499680 0.755957 V\n0.727297 0.499457 0.256716 V\n0.086763 0.784314 0.936924 P\n0.478029 0.680869 0.939065 P\n0.521692 0.178857 0.560342 P\n0.087950 0.783068 0.436326 P\n0.914140 0.283925 0.563333 P\n0.481877 0.680193 0.440159 P\n0.522712 0.178941 0.061013 P\n0.913196 0.287715 0.062105 P\n0.246482 0.653659 0.921285 O\n0.085267 0.933476 0.844644 O\n0.395583 0.176458 0.895805 O\n0.493928 0.843716 0.870762 O\n0.516586 0.538865 0.851621 O\n0.846040 0.326774 0.899048 O\n0.885926 0.696572 0.876048 O\n0.113752 0.196614 0.623666 O\n0.148914 0.824752 0.599173 O\n0.481661 0.038155 0.647521 O\n0.506280 0.342300 0.628888 O\n0.604800 0.674676 0.605961 O\n0.916918 0.433441 0.657970 O\n0.752155 0.152431 0.578189 O\n0.249103 0.654574 0.420949 O\n0.084915 0.933653 0.343016 O\n0.391943 0.176327 0.395004 O\n0.505481 0.841999 0.375846 O\n0.517821 0.536126 0.352962 O\n0.851447 0.324406 0.400807 O\n0.887324 0.695000 0.377631 O\n0.114611 0.204815 0.119890 O\n0.144497 0.824217 0.101037 O\n0.481276 0.036075 0.146421 O\n0.505889 0.342228 0.129024 O\n0.604805 0.678012 0.104005 O\n0.912832 0.436886 0.156509 O\n0.753214 0.153914 0.077882 O\n",
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"formula_full": "Li4 Mn1 V3 P8 O28",
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},
{
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"id": "mp-850520",
"created_at": "2022-09-04T14:48:15.505026Z",
"structure_string": "Mn12 O7 F17\n1.0\n4.794265 0.000000 0.000000\n-0.056309 5.806988 0.000000\n-0.061671 -0.143471 15.861170\nMn O F\n12 7 17\ndirect\n0.006985 0.164739 0.591989 Mn\n0.971519 0.861017 0.757425 Mn\n0.014366 0.163418 0.919208 Mn\n0.952180 0.171893 0.251315 Mn\n0.971339 0.840332 0.409506 Mn\n0.005446 0.834298 0.083430 Mn\n0.523898 0.335228 0.412043 Mn\n0.486970 0.343959 0.081112 Mn\n0.509196 0.328446 0.739994 Mn\n0.504873 0.656101 0.912341 Mn\n0.480254 0.649668 0.583976 Mn\n0.516225 0.635702 0.253391 Mn\n0.785718 0.117144 0.696363 O\n0.771872 0.110275 0.356875 O\n0.792525 0.893972 0.865649 O\n0.714767 0.600716 0.357813 O\n0.701998 0.386622 0.194014 O\n0.277398 0.387024 0.970617 O\n0.290922 0.366896 0.638482 O\n0.780685 0.119503 0.026119 F\n0.770463 0.899541 0.531703 F\n0.754018 0.888061 0.189946 F\n0.735749 0.387393 0.850078 F\n0.738789 0.617687 0.691689 F\n0.746910 0.396663 0.526311 F\n0.732001 0.606832 0.024878 F\n0.270410 0.613414 0.798933 F\n0.260121 0.612292 0.467881 F\n0.281287 0.624701 0.146697 F\n0.245744 0.377268 0.309010 F\n0.249252 0.119875 0.813328 F\n0.238746 0.112342 0.476202 F\n0.219743 0.871892 0.650732 F\n0.260061 0.894604 0.977532 F\n0.199406 0.135158 0.144953 F\n0.238163 0.875325 0.298465 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.114789504211955,
"density_atomic": 0.0815256587209451,
"volume": 441.57876875579404,
"volume_molar": 7.386804172430227,
"formula_full": "Mn12 O7 F17",
"formula_reduced": "Mn12O7F17",
"formula_anonymous": "A7B12C17",
"energy": -269.02994626,
"energy_per_atom": -7.473054062777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.35094626,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.0006426,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:00.869000Z",
"spacegroup": 1
}
]
}