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{
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"results": [
{
"id": "mp-753439",
"created_at": "2022-09-04T14:46:24.261686Z",
"structure_string": "Li6 Mn2 V2 P4 H4 O20\n1.0\n4.842520 -2.101602 5.037738\n6.082461 1.934697 -4.854320\n-2.046461 7.329879 0.038277\nLi Mn V P H O\n6 2 2 4 4 20\ndirect\n0.300574 0.832709 0.849087 Li\n0.800674 0.332643 0.849075 Li\n0.609484 0.820648 0.797852 Li\n0.109400 0.320693 0.797769 Li\n0.417776 0.177773 0.169342 Li\n0.917857 0.677679 0.169421 Li\n0.504698 0.497777 0.010561 Mn\n0.004767 0.997854 0.010714 Mn\n0.494309 0.503769 0.494236 V\n0.994329 0.003725 0.494361 V\n0.528792 0.848577 0.234548 P\n0.028681 0.348597 0.234509 P\n0.474954 0.149762 0.773940 P\n0.975048 0.649739 0.774009 P\n0.200541 0.854722 0.356930 H\n0.700546 0.354944 0.356727 H\n0.791871 0.125590 0.639174 H\n0.291845 0.625406 0.639137 H\n0.442357 0.615434 0.708436 O\n0.942362 0.115373 0.708571 O\n0.489195 0.735305 0.380501 O\n0.989319 0.235274 0.380574 O\n0.321351 0.009516 0.667480 O\n0.821512 0.509434 0.667518 O\n0.322297 0.938336 0.085340 O\n0.822141 0.438267 0.085237 O\n0.604895 0.745970 0.106554 O\n0.104889 0.245986 0.106578 O\n0.393035 0.253009 0.895014 O\n0.893117 0.753011 0.895007 O\n0.681240 0.057785 0.905910 O\n0.181342 0.557866 0.905941 O\n0.675616 0.990088 0.340903 O\n0.175417 0.490223 0.340757 O\n0.519516 0.271836 0.635663 O\n0.019472 0.771808 0.635616 O\n0.553904 0.387741 0.295335 O\n0.053982 0.887824 0.295387 O\n",
"nsites": 38,
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"elements": [
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"V",
"P",
"H",
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],
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"density": 2.9347424717316817,
"density_atomic": 0.09576092564802584,
"volume": 396.8215610161386,
"volume_molar": 6.288724465900304,
"formula_full": "Li6 Mn2 V2 P4 H4 O20",
"formula_reduced": "Li3MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -273.88190756,
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"updated_at": "2021-11-28T01:37:35.480000Z",
"spacegroup": 1
},
{
"id": "mp-1227519",
"created_at": "2022-09-04T14:46:15.730441Z",
"structure_string": "Ca8 Mn4 Nb4 O24\n1.0\n-0.039397 0.000021 7.651008\n5.555794 5.706761 -0.026366\n-5.555964 5.706927 0.026396\nCa Mn Nb O\n8 4 4 24\ndirect\n0.250196 0.529692 0.020426 Ca\n0.250197 0.029692 0.520426 Ca\n0.249786 0.520429 0.529696 Ca\n0.249786 0.020429 0.029696 Ca\n0.749802 0.470311 0.979573 Ca\n0.749803 0.970309 0.479573 Ca\n0.750214 0.479573 0.470304 Ca\n0.750214 0.979572 0.970302 Ca\n0.999998 0.750002 0.749992 Mn\n0.500001 0.750003 0.250004 Mn\n0.000006 0.249982 0.250015 Mn\n0.500004 0.249981 0.750009 Mn\n0.500000 0.250001 0.249999 Nb\n0.500000 0.750001 0.750000 Nb\n0.000000 0.250001 0.750000 Nb\n0.000000 0.750001 0.249999 Nb\n0.047062 0.797660 0.005376 O\n0.047062 0.297660 0.505375 O\n0.452948 0.505341 0.797654 O\n0.452948 0.005341 0.297653 O\n0.952937 0.202341 0.994623 O\n0.952937 0.702341 0.494624 O\n0.547051 0.494660 0.202345 O\n0.547051 0.994660 0.702346 O\n0.548480 0.202683 0.008017 O\n0.548479 0.702683 0.508018 O\n0.951529 0.508031 0.202671 O\n0.951528 0.008032 0.702670 O\n0.451520 0.797319 0.991981 O\n0.451521 0.297318 0.491982 O\n0.048471 0.491969 0.797329 O\n0.048471 0.991971 0.297328 O\n0.257063 0.689896 0.280505 O\n0.257064 0.189897 0.780504 O\n0.242976 0.280484 0.189872 O\n0.242978 0.780484 0.689871 O\n0.742936 0.310105 0.719496 O\n0.742937 0.810105 0.219495 O\n0.757022 0.719518 0.810128 O\n0.757023 0.219519 0.310126 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Mn",
"Nb",
"O"
],
"chemical_system": "Ca-Mn-Nb-O",
"density": 4.435708831272272,
"density_atomic": 0.08244668126463267,
"volume": 485.16203910755695,
"volume_molar": 7.304285227285831,
"formula_full": "Ca8 Mn4 Nb4 O24",
"formula_reduced": "Ca2MnNbO6",
"formula_anonymous": "ABC2D6",
"energy": -331.8947812800001,
"energy_per_atom": -8.297369532000001,
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"energy_uncorrected": -308.73478128,
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"total_magnetization": 5.3e-06,
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"updated_at": "2021-11-28T01:37:30.135000Z",
"spacegroup": 14
},
{
"id": "mp-756134",
"created_at": "2022-09-04T14:45:38.100577Z",
"structure_string": "Zr2 Se2 O2\n1.0\n3.705276 0.000000 0.000000\n0.000000 3.705276 0.000000\n0.000000 0.000000 6.699380\nZr Se O\n2 2 2\ndirect\n0.500000 0.000000 0.185395 Zr\n0.000000 0.500000 0.814605 Zr\n0.500000 0.000000 0.628495 Se\n0.000000 0.500000 0.371505 Se\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 6,
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"elements": [
"Zr",
"Se",
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],
"chemical_system": "O-Se-Zr",
"density": 6.72270897069936,
"density_atomic": 0.06523422559270652,
"volume": 91.97625855883277,
"volume_molar": 9.231566260324096,
"formula_full": "Zr2 Se2 O2",
"formula_reduced": "ZrSeO",
"formula_anonymous": "ABC",
"energy": -50.05054586,
"energy_per_atom": -8.341757643333333,
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"updated_at": "2021-11-28T01:37:08.291000Z",
"spacegroup": 129
},
{
"id": "mp-558301",
"created_at": "2022-09-04T14:42:38.176554Z",
"structure_string": "Si16 O32\n1.0\n9.395945 9.672564 0.000000\n-9.395945 9.672564 0.000000\n0.000000 0.696696 5.406911\nSi O\n16 32\ndirect\n0.057096 0.440521 0.421193 Si\n0.245829 0.397378 0.139950 Si\n0.441605 0.441605 0.959374 Si\n0.559479 0.942904 0.578807 Si\n0.397378 0.245829 0.139950 Si\n0.602622 0.754171 0.860050 Si\n0.058654 0.058654 0.036379 Si\n0.250512 0.099743 0.209221 Si\n0.942904 0.559479 0.578807 Si\n0.749488 0.900257 0.790779 Si\n0.558395 0.558395 0.040626 Si\n0.754171 0.602622 0.860050 Si\n0.440521 0.057096 0.421193 Si\n0.900257 0.749488 0.790779 Si\n0.099743 0.250512 0.209221 Si\n0.941346 0.941346 0.963621 Si\n0.173943 0.462822 0.325182 O\n0.482281 0.482281 0.217571 O\n0.173632 0.173632 0.366802 O\n0.033862 0.323406 0.389686 O\n0.826057 0.537178 0.674818 O\n0.322837 0.322837 0.294892 O\n0.462822 0.173943 0.325182 O\n0.326405 0.170004 0.014249 O\n0.034411 0.177700 0.064790 O\n0.323406 0.033862 0.389686 O\n0.535972 0.678886 0.059955 O\n0.517719 0.517719 0.782429 O\n0.464028 0.321114 0.940045 O\n0.018685 0.018685 0.782779 O\n0.829996 0.673595 0.985751 O\n0.976341 0.523552 0.296992 O\n0.965589 0.822300 0.935210 O\n0.177700 0.034411 0.064790 O\n0.476448 0.023659 0.703008 O\n0.673595 0.829996 0.985751 O\n0.537178 0.826057 0.674818 O\n0.678886 0.535972 0.059955 O\n0.321114 0.464028 0.940045 O\n0.677163 0.677163 0.705108 O\n0.523552 0.976341 0.296992 O\n0.966138 0.676594 0.610314 O\n0.023659 0.476448 0.703008 O\n0.822300 0.965589 0.935210 O\n0.170004 0.326405 0.014249 O\n0.826368 0.826368 0.633198 O\n0.676594 0.966138 0.610314 O\n0.981315 0.981315 0.217221 O\n",
"nsites": 48,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "O-Si",
"density": 1.6243095265883123,
"density_atomic": 0.04884048217406627,
"volume": 982.7912801706008,
"volume_molar": 12.330223806016573,
"formula_full": "Si16 O32",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -392.03409009,
"energy_per_atom": -8.167376876875,
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"updated_at": "2021-11-28T01:35:50.599000Z",
"spacegroup": 12
},
{
"id": "mp-559847",
"created_at": "2022-09-04T14:43:24.476877Z",
"structure_string": "Ag5 P1 S4 Cl2\n1.0\n3.166754 -5.621989 0.000000\n3.166754 5.621989 0.000000\n0.000000 0.000000 7.487536\nAg P S Cl\n5 1 4 2\ndirect\n0.320112 0.938166 0.781275 Ag\n0.595320 0.595320 0.500000 Ag\n0.320112 0.938166 0.218726 Ag\n0.938166 0.320112 0.218726 Ag\n0.938166 0.320112 0.781274 Ag\n0.538883 0.538883 0.000000 P\n0.349978 0.349978 0.772189 S\n0.349978 0.349978 0.227811 S\n0.885266 0.589305 0.000000 S\n0.589305 0.885266 0.000000 S\n0.712006 0.056519 0.500000 Cl\n0.056519 0.712006 0.500000 Cl\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ag",
"P",
"S",
"Cl"
],
"chemical_system": "Ag-Cl-P-S",
"density": 4.792626948079725,
"density_atomic": 0.04500989580526413,
"volume": 266.6080377505904,
"volume_molar": 13.379592759012079,
"formula_full": "Ag5 P1 S4 Cl2",
"formula_reduced": "Ag5P(S2Cl)2",
"formula_anonymous": "AB2C4D5",
"energy": -46.397140750000005,
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"updated_at": "2021-11-28T01:36:15.221000Z",
"spacegroup": 38
},
{
"id": "mp-1199600",
"created_at": "2022-09-04T14:39:28.763248Z",
"structure_string": "Lu24 Te8 Au4\n1.0\n4.016464 0.000000 0.000000\n0.000000 11.358727 0.000000\n0.000000 0.000000 21.233742\nLu Te Au\n24 8 4\ndirect\n0.250000 0.186285 0.608585 Lu\n0.250000 0.313715 0.108585 Lu\n0.750000 0.813715 0.391415 Lu\n0.750000 0.686285 0.891415 Lu\n0.250000 0.469953 0.657732 Lu\n0.250000 0.030047 0.157732 Lu\n0.750000 0.530047 0.342268 Lu\n0.750000 0.969953 0.842268 Lu\n0.250000 0.760083 0.767533 Lu\n0.250000 0.739917 0.267533 Lu\n0.750000 0.239917 0.232467 Lu\n0.750000 0.260083 0.732467 Lu\n0.250000 0.122000 0.974546 Lu\n0.250000 0.378000 0.474546 Lu\n0.750000 0.878000 0.025454 Lu\n0.750000 0.622000 0.525454 Lu\n0.250000 0.438014 0.860116 Lu\n0.250000 0.061986 0.360116 Lu\n0.750000 0.561986 0.139884 Lu\n0.750000 0.938014 0.639884 Lu\n0.250000 0.889078 0.506843 Lu\n0.250000 0.610922 0.006843 Lu\n0.750000 0.110922 0.493157 Lu\n0.750000 0.389078 0.993157 Lu\n0.250000 0.043373 0.736648 Te\n0.250000 0.456627 0.236648 Te\n0.750000 0.956627 0.263352 Te\n0.750000 0.543373 0.763352 Te\n0.250000 0.732274 0.625950 Te\n0.250000 0.767726 0.125950 Te\n0.750000 0.267726 0.374050 Te\n0.750000 0.232274 0.874050 Te\n0.250000 0.868051 0.924250 Au\n0.250000 0.631949 0.424250 Au\n0.750000 0.131949 0.075750 Au\n0.750000 0.368051 0.575750 Au\n",
"nsites": 36,
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"density": 10.298402383252897,
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"volume": 968.7240380840537,
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"formula_full": "Lu24 Te8 Au4",
"formula_reduced": "Lu6Te2Au",
"formula_anonymous": "AB2C6",
"energy": -174.53270034,
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"updated_at": "2021-11-28T01:34:37.634000Z",
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{
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"created_at": "2022-09-04T14:39:46.735819Z",
"structure_string": "Ge3 Pd1\n1.0\n4.142023 0.000000 0.000000\n0.000000 4.142023 0.000000\n0.000000 0.000000 4.142023\nGe Pd\n3 1\ndirect\n0.000000 0.500000 0.500000 Ge\n0.500000 0.000000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
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"density": 7.579003217560777,
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"volume": 71.06201506988937,
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"formula_full": "Ge3 Pd1",
"formula_reduced": "Ge3Pd",
"formula_anonymous": "AB3",
"energy": -18.78379973,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.607000Z",
"spacegroup": 221
},
{
"id": "mp-867219",
"created_at": "2022-09-04T14:45:26.465438Z",
"structure_string": "Sr4 Ga2 Ge2 N2\n1.0\n4.102690 0.000000 0.000000\n0.000000 6.961825 0.000000\n0.000000 2.807861 8.356474\nSr Ga Ge N\n4 2 2 2\ndirect\n0.750000 0.701865 0.034036 Sr\n0.250000 0.314578 0.378223 Sr\n0.750000 0.685422 0.621777 Sr\n0.250000 0.298135 0.965964 Sr\n0.750000 0.036702 0.247698 Ga\n0.250000 0.963298 0.752302 Ga\n0.250000 0.823042 0.299662 Ge\n0.750000 0.176958 0.700338 Ge\n0.750000 0.323591 0.170890 N\n0.250000 0.676409 0.829110 N\n",
"nsites": 10,
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"elements": [
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"Ge",
"N"
],
"chemical_system": "Ga-Ge-N-Sr",
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"volume": 238.6793636535426,
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"formula_full": "Sr4 Ga2 Ge2 N2",
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"formula_anonymous": "ABCD2",
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{
"id": "mp-1218991",
"created_at": "2022-09-04T14:40:40.631012Z",
"structure_string": "Sm1 Zn1 Cu1 P2\n1.0\n2.017445 -3.494317 0.000000\n2.017445 3.494317 0.000000\n0.000000 0.000000 6.645956\nSm Zn Cu P\n1 1 1 2\ndirect\n0.666667 0.333333 0.014859 Sm\n0.333333 0.666667 0.624933 Zn\n0.000000 0.000000 0.361846 Cu\n0.000000 0.000000 0.738974 P\n0.333333 0.666667 0.259388 P\n",
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"elements": [
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"volume": 93.70256128585629,
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"formula_full": "Sm1 Zn1 Cu1 P2",
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"formula_anonymous": "ABCD2",
"energy": -24.72396109,
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{
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"created_at": "2022-09-04T14:40:35.414390Z",
"structure_string": "Ti4 Mn4 O12\n1.0\n-2.627647 -4.551198 0.000021\n-5.253834 3.033310 -4.670786\n2.621380 -1.513426 -4.662420\nTi Mn O\n4 4 12\ndirect\n0.000368 0.994305 0.990122 Ti\n0.500357 0.494388 0.489995 Ti\n0.999623 0.494304 0.990121 Ti\n0.499644 0.994390 0.489998 Ti\n0.999959 0.216526 0.434281 Mn\n0.000047 0.716527 0.434284 Mn\n0.499951 0.716255 0.933774 Mn\n0.500035 0.216255 0.933782 Mn\n0.301445 0.575573 0.226032 O\n0.801395 0.075557 0.726022 O\n0.687677 0.462356 0.838100 O\n0.187649 0.962385 0.338106 O\n0.812349 0.462384 0.338106 O\n0.312318 0.962357 0.838099 O\n0.113276 0.263316 0.035763 O\n0.613337 0.763340 0.535807 O\n0.886718 0.763316 0.035763 O\n0.386659 0.263339 0.535807 O\n0.198600 0.575557 0.726022 O\n0.698593 0.075571 0.226016 O\n",
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}