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{
"id": "mp-1043243",
"created_at": "2022-09-04T14:39:36.746253Z",
"structure_string": "Mg4 Ni4 Ge8 O24\n1.0\n8.985746 0.000000 0.000000\n0.000000 5.412475 0.000000\n0.000000 2.256919 9.536613\nMg Ni Ge O\n4 4 8 24\ndirect\n0.490205 0.559237 0.245528 Mg\n0.990205 0.940763 0.754472 Mg\n0.509795 0.440763 0.754472 Mg\n0.009795 0.059237 0.245528 Mg\n0.656918 0.049025 0.244749 Ni\n0.156918 0.450975 0.755251 Ni\n0.343082 0.950975 0.755251 Ni\n0.843082 0.549025 0.244749 Ni\n0.339923 0.172967 0.055706 Ge\n0.839923 0.327033 0.944294 Ge\n0.660077 0.827033 0.944294 Ge\n0.160077 0.672967 0.055706 Ge\n0.344712 0.768587 0.460153 Ge\n0.844712 0.731413 0.539847 Ge\n0.655288 0.231413 0.539847 Ge\n0.155288 0.268587 0.460153 Ge\n0.289597 0.503569 0.386483 O\n0.789597 0.996431 0.613517 O\n0.710403 0.496431 0.613517 O\n0.210403 0.003569 0.386483 O\n0.322548 0.828405 0.111160 O\n0.822548 0.671595 0.888840 O\n0.677452 0.171595 0.888840 O\n0.177452 0.328405 0.111160 O\n0.984701 0.312788 0.376070 O\n0.484701 0.187212 0.623930 O\n0.015299 0.687212 0.623930 O\n0.515299 0.812788 0.376070 O\n0.012171 0.776463 0.139694 O\n0.512171 0.723537 0.860306 O\n0.987829 0.223537 0.860306 O\n0.487829 0.276463 0.139694 O\n0.337938 0.237493 0.869856 O\n0.837938 0.262507 0.130144 O\n0.662062 0.762507 0.130144 O\n0.162062 0.737493 0.869856 O\n0.340568 0.672725 0.643806 O\n0.840568 0.827275 0.356194 O\n0.659432 0.327275 0.356194 O\n0.159432 0.172725 0.643806 O\n",
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"formula_full": "Mg4 Ni4 Ge8 O24",
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"spacegroup": 14
},
{
"id": "mp-1043242",
"created_at": "2022-09-04T14:43:02.589752Z",
"structure_string": "Ca2 Mn4 O10\n1.0\n3.801611 0.000000 0.000000\n-1.900805 5.423830 0.000000\n0.000000 0.000000 11.394144\nCa Mn O\n2 4 10\ndirect\n0.905038 0.810075 0.750000 Ca\n0.094963 0.189926 0.250000 Ca\n0.211407 0.422815 0.596147 Mn\n0.788594 0.577186 0.403852 Mn\n0.788594 0.577186 0.096148 Mn\n0.211407 0.422815 0.903853 Mn\n0.718126 0.436252 0.250000 O\n0.281875 0.563749 0.750000 O\n0.243809 0.487616 0.075188 O\n0.756193 0.512385 0.924812 O\n0.756193 0.512385 0.575188 O\n0.243809 0.487616 0.424811 O\n0.055771 0.111540 0.620004 O\n0.944229 0.888459 0.379996 O\n0.055771 0.111540 0.879996 O\n0.944229 0.888459 0.120005 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ca-Mn-O",
"density": 3.25056696478481,
"density_atomic": 0.06810273199750405,
"volume": 234.93917983475902,
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"formula_full": "Ca2 Mn4 O10",
"formula_reduced": "CaMn2O5",
"formula_anonymous": "AB2C5",
"energy": -121.9390284,
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"updated_at": "2021-11-28T01:36:07.525000Z",
"spacegroup": 63
},
{
"id": "mp-1043241",
"created_at": "2022-09-04T14:39:23.619284Z",
"structure_string": "Mg2 W4 O10\n1.0\n1.915990 -5.603874 0.000000\n1.915990 5.603874 0.000000\n0.000000 0.000000 10.905528\nMg W O\n2 4 10\ndirect\n0.096800 0.903200 0.750000 Mg\n0.903200 0.096800 0.250000 Mg\n0.810012 0.189988 0.623792 W\n0.189988 0.810012 0.376208 W\n0.189988 0.810012 0.123792 W\n0.810012 0.189988 0.876208 W\n0.337413 0.662587 0.250000 O\n0.662587 0.337413 0.750000 O\n0.745106 0.254894 0.092596 O\n0.254894 0.745106 0.907404 O\n0.254894 0.745106 0.592596 O\n0.745106 0.254894 0.407404 O\n0.969706 0.030294 0.620073 O\n0.030294 0.969706 0.379927 O\n0.969706 0.030294 0.879927 O\n0.030294 0.969706 0.120073 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mg-O-W",
"density": 6.69339163539191,
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"volume": 234.18457858879242,
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"formula_full": "Mg2 W4 O10",
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"formula_anonymous": "AB2C5",
"energy": -135.32796209999998,
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"updated_at": "2021-11-28T01:34:36.805000Z",
"spacegroup": 63
},
{
"id": "mp-1043238",
"created_at": "2022-09-04T14:44:07.013996Z",
"structure_string": "Ge4 Mo2 O12\n1.0\n4.553981 5.073391 0.000000\n-4.553981 5.073391 0.000000\n0.000000 1.657489 5.425534\nGe Mo O\n4 2 12\ndirect\n0.209748 0.384670 0.761198 Ge\n0.615330 0.790252 0.738802 Ge\n0.790252 0.615330 0.238802 Ge\n0.384670 0.209748 0.261198 Ge\n0.096402 0.903598 0.750000 Mo\n0.903599 0.096401 0.250000 Mo\n0.385576 0.335145 0.501459 O\n0.664855 0.614424 0.998541 O\n0.614424 0.664855 0.498541 O\n0.335145 0.385576 0.001459 O\n0.627956 0.099374 0.190426 O\n0.900626 0.372044 0.309574 O\n0.372044 0.900626 0.809574 O\n0.099374 0.627956 0.690426 O\n0.039063 0.184564 0.864579 O\n0.815436 0.960937 0.635421 O\n0.960937 0.815436 0.135421 O\n0.184564 0.039063 0.364579 O\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Ge-Mo-O",
"density": 4.467100747196692,
"density_atomic": 0.07179768999436155,
"volume": 250.70444468914786,
"volume_molar": 8.387652528198238,
"formula_full": "Ge4 Mo2 O12",
"formula_reduced": "Ge2MoO6",
"formula_anonymous": "AB2C6",
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"updated_at": "2021-11-28T01:36:35.074000Z",
"spacegroup": 15
},
{
"id": "mp-1043236",
"created_at": "2022-09-04T14:44:06.384607Z",
"structure_string": "Mg2 Fe4 O10\n1.0\n3.779315 0.000000 0.000000\n-1.889657 5.313453 0.000000\n0.000000 0.000000 10.931451\nMg Fe O\n2 4 10\ndirect\n0.880888 0.761776 0.750000 Mg\n0.119113 0.238225 0.250000 Mg\n0.203929 0.407858 0.599500 Fe\n0.796072 0.592143 0.400499 Fe\n0.796072 0.592143 0.099501 Fe\n0.203929 0.407858 0.900500 Fe\n0.696696 0.393392 0.250000 O\n0.303305 0.606609 0.750000 O\n0.238392 0.476782 0.079831 O\n0.761610 0.523219 0.920169 O\n0.761610 0.523219 0.579831 O\n0.238392 0.476782 0.420168 O\n0.040502 0.081002 0.651461 O\n0.959498 0.918997 0.348539 O\n0.040502 0.081002 0.848539 O\n0.959498 0.918997 0.151462 O\n",
"nsites": 16,
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],
"chemical_system": "Fe-Mg-O",
"density": 3.267751419718427,
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"volume": 219.51679182743476,
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"formula_full": "Mg2 Fe4 O10",
"formula_reduced": "MgFe2O5",
"formula_anonymous": "AB2C5",
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"spacegroup": 63
},
{
"id": "mp-1043235",
"created_at": "2022-09-04T14:43:19.945524Z",
"structure_string": "V4 Ge8 O24\n1.0\n8.954025 0.000000 0.000000\n0.000000 5.462322 0.000000\n0.000000 2.460007 9.881255\nV Ge O\n4 8 24\ndirect\n0.344197 0.723086 0.237537 V\n0.844197 0.776914 0.762463 V\n0.655803 0.276914 0.762463 V\n0.155803 0.223086 0.237537 V\n0.666742 0.801557 0.051313 Ge\n0.166742 0.698443 0.948687 Ge\n0.333258 0.198443 0.948687 Ge\n0.833258 0.301557 0.051313 Ge\n0.653479 0.626743 0.479887 Ge\n0.153479 0.873257 0.520113 Ge\n0.346521 0.373257 0.520113 Ge\n0.846521 0.126743 0.479887 Ge\n0.722940 0.939499 0.411409 O\n0.222940 0.560501 0.588591 O\n0.277060 0.060501 0.588591 O\n0.777060 0.439499 0.411409 O\n0.701295 0.066257 0.115871 O\n0.201295 0.433743 0.884129 O\n0.298705 0.933743 0.884129 O\n0.798705 0.566257 0.115871 O\n0.031227 0.177808 0.403873 O\n0.531227 0.322192 0.596127 O\n0.968773 0.822192 0.596127 O\n0.468773 0.677808 0.403873 O\n0.009092 0.192598 0.121243 O\n0.509092 0.307402 0.878757 O\n0.990908 0.807402 0.878757 O\n0.490908 0.692598 0.121243 O\n0.678239 0.886875 0.871521 O\n0.178239 0.613125 0.128479 O\n0.321761 0.113125 0.128479 O\n0.821761 0.386875 0.871521 O\n0.702485 0.613386 0.662602 O\n0.202485 0.886614 0.337398 O\n0.297515 0.386614 0.337398 O\n0.797515 0.113386 0.662602 O\n",
"nsites": 36,
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"density": 4.016134017055944,
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"volume": 483.28988708949527,
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"formula_full": "V4 Ge8 O24",
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},
{
"id": "mp-1043224",
"created_at": "2022-09-04T14:43:23.815405Z",
"structure_string": "Ca1 Cr4 Cu3 O12\n1.0\n-3.012366 5.222403 -2.133398\n3.012197 5.222289 2.133399\n6.021104 -0.000106 -2.128522\nCa Cr Cu O\n1 4 3 12\ndirect\n0.999987 0.000013 0.000009 Ca\n0.500030 0.500023 0.499956 Cr\n0.499997 0.999962 0.000019 Cr\n0.000015 0.499982 0.999992 Cr\n0.000006 0.000008 0.500006 Cr\n0.499996 0.000008 0.500001 Cu\n0.999998 0.499999 0.500000 Cu\n0.499996 0.499995 0.000003 Cu\n0.171087 0.141120 0.689774 O\n0.828910 0.858876 0.310232 O\n0.170171 0.518334 0.311197 O\n0.311316 0.170322 0.141000 O\n0.858902 0.312300 0.169051 O\n0.518426 0.311288 0.829773 O\n0.687828 0.171039 0.518754 O\n0.141096 0.687698 0.830949 O\n0.829822 0.481668 0.688804 O\n0.688682 0.829684 0.859002 O\n0.481572 0.688708 0.170232 O\n0.312160 0.828977 0.481244 O\n",
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"formula_full": "Ca1 Cr4 Cu3 O12",
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},
{
"id": "mp-1043221",
"created_at": "2022-09-04T14:40:52.766037Z",
"structure_string": "Zn2 Mo4 O10\n1.0\n3.779726 0.000000 0.000000\n-1.889862 5.224857 0.000000\n0.000000 0.000000 12.311313\nZn Mo O\n2 4 10\ndirect\n0.902813 0.805625 0.750000 Zn\n0.097188 0.194376 0.250000 Zn\n0.199959 0.399918 0.599929 Mo\n0.800042 0.600083 0.400070 Mo\n0.800042 0.600083 0.099930 Mo\n0.199959 0.399918 0.900071 Mo\n0.703885 0.407771 0.250000 O\n0.296116 0.592230 0.750000 O\n0.231615 0.463230 0.075053 O\n0.768387 0.536771 0.924947 O\n0.768387 0.536771 0.575053 O\n0.231615 0.463230 0.424946 O\n0.028231 0.056461 0.631683 O\n0.971769 0.943538 0.368317 O\n0.028231 0.056461 0.868317 O\n0.971769 0.943538 0.131684 O\n",
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"volume": 243.1303076404964,
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"formula_full": "Zn2 Mo4 O10",
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{
"id": "mp-1043219",
"created_at": "2022-09-04T14:46:10.589589Z",
"structure_string": "Mg2 Mo4 O10\n1.0\n1.960321 -5.220280 0.000000\n1.960321 5.220280 0.000000\n0.000000 0.000000 11.799855\nMg Mo O\n2 4 10\ndirect\n0.108942 0.891058 0.750000 Mg\n0.891058 0.108942 0.250000 Mg\n0.801187 0.198813 0.597795 Mo\n0.198813 0.801187 0.402205 Mo\n0.198813 0.801187 0.097795 Mo\n0.801187 0.198813 0.902205 Mo\n0.299630 0.700370 0.250000 O\n0.700370 0.299630 0.750000 O\n0.765191 0.234809 0.079617 O\n0.234809 0.765191 0.920383 O\n0.234809 0.765191 0.579617 O\n0.765191 0.234809 0.420383 O\n0.970683 0.029317 0.634011 O\n0.029317 0.970683 0.365989 O\n0.970683 0.029317 0.865989 O\n0.029317 0.970683 0.134011 O\n",
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{
"id": "mp-1043218",
"created_at": "2022-09-04T14:45:31.102174Z",
"structure_string": "V4 Zn4 Ge8 O24\n1.0\n5.278685 -0.040731 1.138931\n1.346271 6.735743 0.622918\n-5.399367 -0.188507 12.654805\nV Zn Ge O\n4 4 8 24\ndirect\n0.296331 0.907410 0.546293 V\n0.203657 0.092601 0.953720 V\n0.796309 0.907430 0.046239 V\n0.703678 0.092598 0.453733 V\n0.124590 0.250889 0.374550 Zn\n0.624534 0.250880 0.874553 Zn\n0.375469 0.749123 0.125439 Zn\n0.875416 0.749104 0.625456 Zn\n0.859221 0.391024 0.105865 Ge\n0.359285 0.390984 0.605921 Ge\n0.051138 0.788166 0.304526 Ge\n0.551127 0.788184 0.804497 Ge\n0.640728 0.609001 0.394089 Ge\n0.140764 0.608993 0.894136 Ge\n0.448831 0.211818 0.195481 Ge\n0.948890 0.211828 0.695486 Ge\n0.745059 0.299103 0.207692 O\n0.245024 0.299121 0.707756 O\n0.313124 0.584509 0.350425 O\n0.813160 0.584480 0.850486 O\n0.754968 0.700869 0.292249 O\n0.254990 0.700815 0.792298 O\n0.186813 0.415543 0.149515 O\n0.686899 0.415483 0.649618 O\n0.422040 0.140801 0.314125 O\n0.922054 0.140798 0.814209 O\n0.821746 0.371619 0.429608 O\n0.321733 0.371595 0.929615 O\n0.077987 0.859204 0.185815 O\n0.577984 0.859205 0.685881 O\n0.678188 0.628359 0.070355 O\n0.178313 0.628365 0.570417 O\n0.867406 0.206296 0.015311 O\n0.367398 0.206314 0.515353 O\n0.044728 0.969314 0.396834 O\n0.544684 0.969394 0.896871 O\n0.632626 0.793689 0.484655 O\n0.132590 0.793736 0.984662 O\n0.455251 0.030654 0.103091 O\n0.955264 0.030696 0.603178 O\n",
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"elements": [
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"Ge",
"O"
],
"chemical_system": "Ge-O-V-Zn",
"density": 4.822824899024207,
"density_atomic": 0.08121237639784215,
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"volume_molar": 7.415299277167823,
"formula_full": "V4 Zn4 Ge8 O24",
"formula_reduced": "VZn(GeO3)2",
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -256.27147252,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:58.046000Z",
"spacegroup": 15
},
{
"id": "mp-1043217",
"created_at": "2022-09-04T14:40:32.837087Z",
"structure_string": "Ca2 V4 O10\n1.0\n3.817840 0.000000 0.000000\n-1.908919 5.581767 0.000000\n0.000000 0.000000 11.323658\nCa V O\n2 4 10\ndirect\n0.896606 0.793211 0.750000 Ca\n0.103395 0.206790 0.250000 Ca\n0.202492 0.404986 0.596105 V\n0.797509 0.595015 0.403894 V\n0.797509 0.595015 0.096106 V\n0.202492 0.404986 0.903895 V\n0.711627 0.423254 0.250000 O\n0.288374 0.576747 0.750000 O\n0.240720 0.481438 0.075167 O\n0.759282 0.518563 0.924833 O\n0.759282 0.518563 0.575167 O\n0.240720 0.481438 0.424832 O\n0.055571 0.111141 0.619643 O\n0.944429 0.888858 0.380357 O\n0.055571 0.111141 0.880357 O\n0.944429 0.888858 0.119644 O\n",
"nsites": 16,
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"elements": [
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"V",
"O"
],
"chemical_system": "Ca-O-V",
"density": 3.054736289234425,
"density_atomic": 0.06630462312620247,
"volume": 241.31047347250615,
"volume_molar": 9.08253523821049,
"formula_full": "Ca2 V4 O10",
"formula_reduced": "CaV2O5",
"formula_anonymous": "AB2C5",
"energy": -133.96562484,
"energy_per_atom": -8.3728515525,
"energy_above_hull": null,
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"band_gap": 2.1662,
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"is_magnetic": true,
"total_magnetization": 4.0000795,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.022000Z",
"spacegroup": 63
},
{
"id": "mp-1043216",
"created_at": "2022-09-04T14:45:55.917649Z",
"structure_string": "Al2 Fe2 W4 O16\n1.0\n5.547145 0.000000 0.000000\n0.000000 5.120768 0.000000\n0.000000 5.072821 9.190174\nAl Fe W O\n2 2 4 16\ndirect\n0.653943 0.500000 0.250000 Al\n0.346057 0.500000 0.750000 Al\n0.355884 0.000000 0.250000 Fe\n0.644116 0.000000 0.750000 Fe\n0.165172 0.753076 0.998998 W\n0.165172 0.246924 0.501002 W\n0.834828 0.246924 0.001002 W\n0.834828 0.753076 0.498998 W\n0.383228 0.232441 0.364538 O\n0.383228 0.767559 0.135462 O\n0.616772 0.767559 0.635462 O\n0.616772 0.232441 0.864538 O\n0.882148 0.703497 0.889054 O\n0.882148 0.296503 0.610946 O\n0.117852 0.296503 0.110946 O\n0.117852 0.703497 0.389054 O\n0.623998 0.706666 0.358655 O\n0.623998 0.293334 0.141345 O\n0.376002 0.293334 0.641345 O\n0.376002 0.706666 0.858655 O\n0.875926 0.201267 0.382517 O\n0.124074 0.798733 0.617483 O\n0.875926 0.798733 0.117483 O\n0.124074 0.201267 0.882517 O\n",
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"elements": [
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"W",
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],
"chemical_system": "Al-Fe-O-W",
"density": 7.359620305724089,
"density_atomic": 0.09193542521161437,
"volume": 261.0527981434521,
"volume_molar": 6.550402900882231,
"formula_full": "Al2 Fe2 W4 O16",
"formula_reduced": "AlFe(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -210.24527888,
"energy_per_atom": -8.760219953333333,
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"updated_at": "2021-11-28T01:37:09.977000Z",
"spacegroup": 13
}
]
}