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{
"id": "mp-1177045",
"created_at": "2022-09-04T14:40:41.759333Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n9.836025 0.000000 0.000000\n0.491362 9.858904 0.000000\n0.690294 0.540854 9.835295\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.734102 0.007643 0.490959 Li\n0.615897 0.953619 0.758315 Li\n0.529278 0.229563 0.435615 Li\n0.837741 0.203652 0.279681 Li\n0.381208 0.238299 0.055376 Li\n0.159954 0.372173 0.253811 Li\n0.279459 0.511728 0.980901 Li\n0.471711 0.572341 0.760866 Li\n0.021024 0.671216 0.092063 Li\n0.178133 0.734459 0.781170 Li\n0.835296 0.755133 0.620856 Li\n0.981062 0.904570 0.323560 Li\n0.506535 0.530783 0.466538 Mn\n0.271143 0.973149 0.242778 Mn\n0.223464 0.030946 0.745689 V\n0.004607 0.253236 0.750673 V\n0.781902 0.254975 0.971170 V\n0.998693 0.469793 0.532762 V\n0.718304 0.753931 0.037014 V\n0.492203 0.752124 0.249583 V\n0.602453 0.051930 0.182729 P\n0.092947 0.167507 0.048802 P\n0.067293 0.154186 0.450203 P\n0.700467 0.325764 0.660976 P\n0.303340 0.348724 0.673326 P\n0.567796 0.451270 0.153345 P\n0.930505 0.556054 0.847259 P\n0.195293 0.644393 0.313962 P\n0.795557 0.677203 0.350990 P\n0.428127 0.838489 0.551440 P\n0.408907 0.822718 0.944953 P\n0.903763 0.951901 0.830868 P\n0.111944 0.025233 0.113915 O\n0.450282 0.090322 0.174769 O\n0.204898 0.110874 0.383677 O\n0.679342 0.110989 0.050352 O\n0.662106 0.102239 0.309637 O\n0.073350 0.124856 0.609644 O\n0.944329 0.081944 0.403334 O\n0.879038 0.112804 0.841828 O\n0.126919 0.168626 0.889186 O\n0.326102 0.192027 0.686751 O\n0.936353 0.214079 0.081463 O\n0.650789 0.208034 0.588957 O\n0.185204 0.272037 0.097606 O\n0.042402 0.311108 0.412811 O\n0.680548 0.299677 0.822972 O\n0.860463 0.332544 0.628357 O\n0.705602 0.382703 0.097099 O\n0.445335 0.410263 0.083284 O\n0.142961 0.382215 0.665792 O\n0.378235 0.390149 0.533098 O\n0.560470 0.412057 0.309963 O\n0.348970 0.422701 0.791752 O\n0.924497 0.396102 0.877497 O\n0.630260 0.464967 0.630651 O\n0.153268 0.563781 0.195489 O\n0.855789 0.542399 0.407304 O\n0.139150 0.582866 0.453585 O\n0.580859 0.610186 0.123839 O\n0.355104 0.622826 0.318559 O\n0.058527 0.606534 0.904449 O\n0.932336 0.590643 0.689703 O\n0.797407 0.617464 0.913618 O\n0.633100 0.668351 0.374904 O\n0.837367 0.697871 0.195307 O\n0.440577 0.679836 0.584931 O\n0.351551 0.697275 0.887695 O\n0.148068 0.794878 0.297695 O\n0.372919 0.822242 0.101714 O\n0.834368 0.801048 0.425318 O\n0.568439 0.824485 0.914491 O\n0.417833 0.871765 0.393892 O\n0.629723 0.892072 0.177764 O\n0.289240 0.881868 0.624871 O\n0.058229 0.916988 0.796083 O\n0.550802 0.910057 0.593536 O\n0.862975 0.882162 0.969472 O\n0.814467 0.914904 0.718290 O\n0.349335 0.958273 0.882064 O\n",
"nsites": 80,
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"elements": [
"Li",
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],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8526786337639245,
"density_atomic": 0.08387921061163874,
"volume": 953.752418705995,
"volume_molar": 7.179539144547449,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -610.2842247000001,
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"energy_uncorrected": -563.7722247,
"band_gap": 0.4322999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9996772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.624000Z",
"spacegroup": 1
},
{
"id": "mp-1213021",
"created_at": "2022-09-04T14:40:41.762340Z",
"structure_string": "Eu4 Mg2 Pt2 O12\n1.0\n5.706141 0.000000 0.000000\n0.000000 5.542686 0.000000\n0.000000 5.539751 7.898085\nEu Mg Pt O\n4 2 2 12\ndirect\n0.443853 0.239757 0.747508 Eu\n0.556147 0.760243 0.252492 Eu\n0.943853 0.760243 0.752492 Eu\n0.056147 0.239757 0.247508 Eu\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.032607 0.343563 0.752788 O\n0.967393 0.656437 0.247212 O\n0.532607 0.656437 0.747212 O\n0.467393 0.343563 0.252788 O\n0.706646 0.858617 0.948029 O\n0.293354 0.141383 0.051971 O\n0.206646 0.141383 0.551971 O\n0.793354 0.858617 0.448029 O\n0.196616 0.749259 0.952962 O\n0.803384 0.250741 0.047038 O\n0.696616 0.250741 0.547038 O\n0.303384 0.749259 0.452962 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Eu-Mg-O-Pt",
"density": 8.233888690842697,
"density_atomic": 0.0800654994959944,
"volume": 249.79548152323187,
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"formula_full": "Eu4 Mg2 Pt2 O12",
"formula_reduced": "Eu2MgPtO6",
"formula_anonymous": "ABC2D6",
"energy": -166.52178267,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:08.418000Z",
"spacegroup": 14
},
{
"id": "mp-1031240",
"created_at": "2022-09-04T14:40:41.766377Z",
"structure_string": "K1 Mg6 B1 O7\n1.0\n7.896502 0.000000 0.000000\n-0.000000 4.695772 0.000000\n0.000000 0.000000 4.695772\nK Mg B O\n1 6 1 7\ndirect\n0.006424 0.000000 -0.000000 K\n0.005219 0.500000 0.500000 Mg\n0.504892 0.500000 0.500000 Mg\n0.263094 -0.000000 0.500000 Mg\n0.748492 -0.000000 0.500000 Mg\n0.263094 0.500000 -0.000000 Mg\n0.748492 0.500000 0.000000 Mg\n0.501951 0.000000 0.000000 B\n0.676372 0.000000 -0.000000 O\n0.254720 0.500000 0.500000 O\n0.755545 0.500000 0.500000 O\n0.006596 -0.000000 0.500000 O\n0.504256 -0.000000 0.500000 O\n0.006596 0.500000 0.000000 O\n0.504256 0.500000 -0.000000 O\n",
"nsites": 15,
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"elements": [
"K",
"Mg",
"B",
"O"
],
"chemical_system": "B-K-Mg-O",
"density": 2.934792349866521,
"density_atomic": 0.08614746565329248,
"volume": 174.12003807945698,
"volume_molar": 6.990502523007001,
"formula_full": "K1 Mg6 B1 O7",
"formula_reduced": "KMg6BO7",
"formula_anonymous": "ABC6D7",
"energy": -85.36895143,
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"band_gap": 1.1886,
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"updated_at": "2021-11-28T01:35:04.951000Z",
"spacegroup": 99
},
{
"id": "mp-1095980",
"created_at": "2022-09-04T14:40:41.770689Z",
"structure_string": "Ba1 Ca1 Tl2\n1.0\n-6.102037 7.202599 10.178816\n6.102037 -7.202599 10.178816\n6.102037 7.202599 -10.178816\nBa Ca Tl\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ca\n0.000000 0.243561 0.243561 Tl\n0.000000 0.756439 0.756439 Tl\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.5439419355610746,
"density_atomic": 0.002235314643253034,
"volume": 1789.4572525051035,
"volume_molar": 269.4090864647149,
"formula_full": "Ba1 Ca1 Tl2",
"formula_reduced": "BaCaTl2",
"formula_anonymous": "ABC2",
"energy": -3.69003811,
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"updated_at": "2021-11-28T01:35:06.581000Z",
"spacegroup": 71
},
{
"id": "mp-1028918",
"created_at": "2022-09-04T14:40:41.770243Z",
"structure_string": "Ce1 Mg14 V1\n1.0\n6.424690 0.003096 -0.000147\n-3.209658 5.551759 -0.007120\n-0.000510 -0.013543 10.180348\nCe Mg V\n1 14 1\ndirect\n0.164903 0.333475 0.625001 Ce\n0.163587 0.831823 0.125056 Mg\n0.181172 0.841508 0.625173 Mg\n0.668078 0.336462 0.124963 Mg\n0.657860 0.318775 0.624665 Mg\n0.668231 0.831515 0.125038 Mg\n0.658565 0.840236 0.625075 Mg\n0.333040 0.168298 0.362875 Mg\n0.332569 0.167574 0.887063 Mg\n0.333416 0.665023 0.362832 Mg\n0.333013 0.664418 0.887444 Mg\n0.835632 0.167571 0.362484 Mg\n0.835185 0.166885 0.887360 Mg\n0.834433 0.667077 0.387095 Mg\n0.833733 0.666038 0.862871 Mg\n0.166582 0.333321 0.125005 V\n",
"nsites": 16,
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"elements": [
"Ce",
"Mg",
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"density": 2.4291020347687904,
"density_atomic": 0.04405085565143255,
"volume": 363.21655421645994,
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"formula_full": "Ce1 Mg14 V1",
"formula_reduced": "CeMg14V",
"formula_anonymous": "ABC14",
"energy": -35.23039897,
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"spacegroup": 187
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{
"id": "mp-1218180",
"created_at": "2022-09-04T14:40:41.774940Z",
"structure_string": "Sr1 Nd2 Fe2 O7\n1.0\n-1.963881 1.963881 10.198034\n1.963881 -1.963881 10.198034\n1.963881 1.963881 -10.198034\nSr Nd Fe O\n1 2 2 7\ndirect\n0.684744 0.684744 0.000000 Sr\n0.508495 0.508495 0.000000 Nd\n0.319661 0.319661 0.000000 Nd\n0.902796 0.902796 0.000000 Fe\n0.101463 0.101463 0.000000 Fe\n0.898580 0.398580 0.500000 O\n0.398580 0.898580 0.500000 O\n0.091076 0.591076 0.500000 O\n0.591076 0.091076 0.500000 O\n0.800716 0.800716 0.000000 O\n0.203455 0.203455 0.000000 O\n0.999359 0.999359 0.000000 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Fe-Nd-O-Sr",
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"density_atomic": 0.07627363816036868,
"volume": 157.32827605219867,
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"formula_full": "Sr1 Nd2 Fe2 O7",
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"updated_at": "2021-11-28T01:35:07.517000Z",
"spacegroup": 107
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{
"id": "mp-1096542",
"created_at": "2022-09-04T14:40:41.896771Z",
"structure_string": "Ca2 Pd1 Pt1\n1.0\n-5.135219 6.014127 8.505089\n5.135219 -6.014127 8.505089\n5.135219 6.014127 -8.505089\nCa Pd Pt\n2 1 1\ndirect\n0.000000 0.250969 0.250969 Ca\n0.000000 0.749031 0.749031 Ca\n0.000000 0.000000 0.000000 Pd\n0.000000 0.500000 0.500000 Pt\n",
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{
"id": "mp-715617",
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"structure_string": "V12 O26\n1.0\n6.050311 -10.055173 0.000000\n6.050311 10.055173 0.000000\n0.000000 0.000000 3.758431\nV O\n12 26\ndirect\n0.585045 0.219988 0.750000 V\n0.710789 0.077749 0.250000 V\n0.077749 0.710789 0.250000 V\n0.922251 0.289211 0.750000 V\n0.414955 0.780012 0.250000 V\n0.780012 0.414955 0.250000 V\n0.219988 0.585045 0.750000 V\n0.289211 0.922251 0.750000 V\n0.900660 0.900660 0.250000 V\n0.099340 0.099340 0.750000 V\n0.397787 0.397787 0.750000 V\n0.602213 0.602213 0.250000 V\n0.802521 0.002988 0.250000 O\n0.002988 0.802521 0.250000 O\n0.304462 0.501724 0.750000 O\n0.501724 0.304462 0.750000 O\n0.197479 0.997012 0.750000 O\n0.997012 0.197479 0.750000 O\n0.695538 0.498276 0.250000 O\n0.498276 0.695538 0.250000 O\n0.568334 0.568334 0.750000 O\n0.927133 0.927133 0.750000 O\n0.072867 0.072867 0.250000 O\n0.431666 0.431666 0.250000 O\n0.368287 0.775132 0.750000 O\n0.871805 0.275244 0.250000 O\n0.224868 0.631713 0.250000 O\n0.724756 0.128195 0.750000 O\n0.128195 0.724756 0.750000 O\n0.775132 0.368287 0.750000 O\n0.631713 0.224868 0.250000 O\n0.275244 0.871805 0.250000 O\n0.557313 0.952794 0.250000 O\n0.952794 0.557313 0.250000 O\n0.442687 0.047206 0.750000 O\n0.047206 0.442687 0.750000 O\n0.745351 0.745351 0.250000 O\n0.254649 0.254649 0.750000 O\n",
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"elements": [
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{
"id": "mp-24429",
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"structure_string": "Cr8 Cu8 H144 Br40 N48\n1.0\n14.342753 0.000000 8.280792\n4.780918 13.522477 8.280792\n0.000000 0.000000 16.561584\nH N Cr Cu Br\n144 48 8 8 40\ndirect\n0.996503 0.930124 0.184344 H\n0.569876 0.315656 0.110971 H\n0.110971 0.503497 0.569876 H\n0.569876 0.110971 0.503497 H\n0.315656 0.503497 0.110971 H\n0.315656 0.110971 0.569876 H\n0.110971 0.315656 0.503497 H\n0.184344 0.996503 0.930124 H\n0.930124 0.184344 0.996503 H\n0.389029 0.996503 0.184344 H\n0.930124 0.389029 0.184344 H\n0.389029 0.930124 0.996503 H\n0.184344 0.930124 0.389029 H\n0.996503 0.184344 0.389029 H\n0.996503 0.389029 0.930124 H\n0.110971 0.569876 0.315656 H\n0.503497 0.110971 0.315656 H\n0.503497 0.569876 0.110971 H\n0.569876 0.503497 0.315656 H\n0.315656 0.569876 0.503497 H\n0.503497 0.315656 0.569876 H\n0.184344 0.389029 0.996503 H\n0.389029 0.184344 0.930124 H\n0.930124 0.996503 0.389029 H\n0.003497 0.069876 0.815656 H\n0.430124 0.684344 0.889029 H\n0.889029 0.496503 0.430124 H\n0.430124 0.889029 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],
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},
{
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"structure_string": "Mg1 Te1 Pb2 O6\n1.0\n0.000000 4.038153 4.038153\n4.038153 0.000000 4.038153\n4.038153 4.038153 0.000000\nMg Te Pb O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Te\n0.750000 0.750000 0.750000 Pb\n0.250000 0.250000 0.250000 Pb\n0.259189 0.740811 0.259189 O\n0.259189 0.740811 0.740811 O\n0.740811 0.259189 0.259189 O\n0.740811 0.740811 0.259189 O\n0.259189 0.259189 0.740811 O\n0.740811 0.259189 0.740811 O\n",
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],
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"formula_full": "Mg1 Te1 Pb2 O6",
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},
{
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"structure_string": "Li2 Ta2 Ge2 O10\n1.0\n4.110564 3.835920 0.000000\n-4.110564 3.835920 0.000000\n0.000000 3.722318 6.589655\nLi Ta Ge O\n2 2 2 10\ndirect\n0.691592 0.308408 0.250000 Li\n0.308408 0.691592 0.750000 Li\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.640470 0.359530 0.750000 Ge\n0.359530 0.640470 0.250000 Ge\n0.761735 0.234666 0.559399 O\n0.238265 0.765334 0.440601 O\n0.234666 0.761735 0.059399 O\n0.700213 0.697017 0.149776 O\n0.933498 0.066502 0.250000 O\n0.066502 0.933498 0.750000 O\n0.302983 0.299787 0.350224 O\n0.697017 0.700213 0.649776 O\n0.299787 0.302983 0.850224 O\n0.765334 0.238265 0.940601 O\n",
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{
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"structure_string": "Li3 Nb1 Fe3 O8\n1.0\n5.309136 -3.027626 0.000000\n5.309136 3.027626 0.000000\n3.582581 0.000000 4.951622\nLi Nb Fe O\n3 1 3 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.741132 0.741132 0.741132 O\n0.234533 0.234533 0.755683 O\n0.755683 0.234533 0.234533 O\n0.258868 0.258868 0.258868 O\n0.234533 0.755683 0.234533 O\n0.765467 0.765467 0.244317 O\n0.244317 0.765467 0.765467 O\n0.765467 0.244317 0.765467 O\n",
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"formula_full": "Li3 Nb1 Fe3 O8",
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}
]
}