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{
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{
"id": "mp-819",
"created_at": "2022-09-04T14:47:29.282899Z",
"structure_string": "Hf2 Cr4\n1.0\n0.000000 3.547373 3.547373\n3.547373 0.000000 3.547373\n3.547373 3.547373 0.000000\nHf Cr\n2 4\ndirect\n0.500000 0.500000 0.500000 Hf\n0.750000 0.750000 0.750000 Hf\n0.125000 0.125000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.625000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n",
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"formula_full": "Hf2 Cr4",
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{
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"formula_full": "Zr2 H2 Pd1",
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"updated_at": "2021-11-28T01:38:14.711000Z",
"spacegroup": 139
},
{
"id": "mp-10026",
"created_at": "2022-09-04T14:47:29.446210Z",
"structure_string": "Sc2 Te2\n1.0\n2.072241 -3.589227 0.000000\n2.072241 3.589227 0.000000\n0.000000 0.000000 6.939307\nSc Te\n2 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.333333 0.666667 0.250000 Te\n0.666667 0.333333 0.750000 Te\n",
"nsites": 4,
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"elements": [
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"density": 5.551644538317359,
"density_atomic": 0.038750089154622545,
"volume": 103.22556895389324,
"volume_molar": 15.540972656785778,
"formula_full": "Sc2 Te2",
"formula_reduced": "ScTe",
"formula_anonymous": "AB",
"energy": -24.50599613,
"energy_per_atom": -6.1264990325,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:14.585000Z",
"spacegroup": 194
},
{
"id": "mp-1027410",
"created_at": "2022-09-04T14:47:29.286633Z",
"structure_string": "Te4 Mo4 Se2 S2\n1.0\n1.699228 -2.943149 0.000000\n1.699228 2.943149 0.000000\n0.000000 0.000000 38.649742\nTe Mo Se S\n4 4 2 2\ndirect\n0.000000 0.000000 0.330203 Te\n0.000000 0.000000 0.705961 Te\n0.000000 0.000000 0.233351 Te\n0.000000 0.000000 0.609096 Te\n0.000000 0.000000 0.093949 Mo\n0.000000 0.000000 0.469651 Mo\n0.333333 0.666667 0.281798 Mo\n0.333333 0.666667 0.657520 Mo\n0.333333 0.666667 0.427075 Se\n0.333333 0.666667 0.512254 Se\n0.333333 0.666667 0.055064 S\n0.333333 0.666667 0.132826 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
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],
"chemical_system": "Mo-S-Se-Te",
"density": 4.794623465266789,
"density_atomic": 0.031041360398864494,
"volume": 386.58099534964214,
"volume_molar": 19.400376409470418,
"formula_full": "Te4 Mo4 Se2 S2",
"formula_reduced": "Te2Mo2SeS",
"formula_anonymous": "ABC2D2",
"energy": -80.44742979,
"energy_per_atom": -6.7039524825,
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"updated_at": "2021-11-28T01:38:06.119000Z",
"spacegroup": 156
},
{
"id": "mp-22354",
"created_at": "2022-09-04T14:47:29.295002Z",
"structure_string": "Mn4 Tl4 O14\n1.0\n0.000000 5.045663 5.045663\n5.045663 0.000000 5.045663\n5.045663 5.045663 0.000000\nMn Tl O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.625000 Mn\n0.125000 0.125000 0.625000 Tl\n0.125000 0.625000 0.125000 Tl\n0.625000 0.125000 0.125000 Tl\n0.125000 0.125000 0.125000 Tl\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.548689 0.951311 0.548689 O\n0.298689 0.701311 0.298689 O\n0.548689 0.548689 0.951311 O\n0.951311 0.548689 0.548689 O\n0.548689 0.951311 0.951311 O\n0.951311 0.951311 0.548689 O\n0.951311 0.548689 0.951311 O\n0.701311 0.298689 0.298689 O\n0.298689 0.701311 0.701311 O\n0.701311 0.298689 0.701311 O\n0.298689 0.298689 0.701311 O\n0.701311 0.701311 0.298689 O\n",
"nsites": 22,
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"elements": [
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"Tl",
"O"
],
"chemical_system": "Mn-O-Tl",
"density": 8.152200441847617,
"density_atomic": 0.08563236988541074,
"volume": 256.91219371178653,
"volume_molar": 7.03255178860348,
"formula_full": "Mn4 Tl4 O14",
"formula_reduced": "Mn2Tl2O7",
"formula_anonymous": "A2B2C7",
"energy": -148.2518869,
"energy_per_atom": -6.738722131818181,
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"updated_at": "2021-11-28T01:38:08.154000Z",
"spacegroup": 227
},
{
"id": "mp-1007991",
"created_at": "2022-09-04T14:47:29.310110Z",
"structure_string": "Cr1 In1 Ni2\n1.0\n0.000000 3.033707 3.033707\n3.033707 0.000000 3.033707\n3.033707 3.033707 0.000000\nCr In Ni\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 In\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750000 0.750000 Ni\n",
"nsites": 4,
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"elements": [
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"In",
"Ni"
],
"chemical_system": "Cr-In-Ni",
"density": 8.45130255666223,
"density_atomic": 0.07163233278875053,
"volume": 55.840705506496896,
"volume_molar": 8.407014717445787,
"formula_full": "Cr1 In1 Ni2",
"formula_reduced": "CrInNi2",
"formula_anonymous": "ABC2",
"energy": -23.73066393,
"energy_per_atom": -5.9326659825,
"energy_above_hull": null,
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"energy_uncorrected": -23.73066393,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:10.324000Z",
"spacegroup": 225
},
{
"id": "mp-696904",
"created_at": "2022-09-04T14:47:29.316315Z",
"structure_string": "Ca1 Bi2 C2 O2\n1.0\n-1.879958 1.879958 9.497863\n1.879958 -1.879958 9.497863\n1.879958 1.879958 -9.497863\nCa Bi C O\n1 2 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.822560 0.822560 0.000000 Bi\n0.177440 0.177440 0.000000 Bi\n0.533867 0.533867 0.000000 C\n0.466133 0.466133 0.000000 C\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
"nsites": 7,
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"elements": [
"Ca",
"Bi",
"C",
"O"
],
"chemical_system": "Bi-C-Ca-O",
"density": 6.357404992491912,
"density_atomic": 0.05213337656269126,
"volume": 134.27098840571708,
"volume_molar": 11.551411316622232,
"formula_full": "Ca1 Bi2 C2 O2",
"formula_reduced": "CaBi2(CO)2",
"formula_anonymous": "AB2C2D2",
"energy": -40.17956138,
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"updated_at": "2021-11-28T01:38:09.803000Z",
"spacegroup": 139
},
{
"id": "mp-640274",
"created_at": "2022-09-04T14:47:29.321818Z",
"structure_string": "La24 Sn104 Rh32\n1.0\n16.124632 0.000000 -5.700918\n-8.062316 13.964341 -5.700918\n0.000000 0.000000 17.102755\nLa Sn Rh\n24 104 32\ndirect\n0.875586 0.624414 0.750000 La\n0.125105 0.374895 0.250000 La\n0.125586 0.750000 0.374414 La\n0.750000 0.374414 0.125586 La\n0.374895 0.250000 0.125105 La\n0.250210 0.875105 0.125105 La\n0.125105 0.250210 0.875105 La\n0.374414 0.125586 0.750000 La\n0.875105 0.250000 0.624895 La\n0.751172 0.125586 0.875586 La\n0.624895 0.249790 0.374895 La\n0.624414 0.374414 0.748828 La\n0.125586 0.875586 0.751172 La\n0.624414 0.750000 0.875586 La\n0.250000 0.125105 0.374895 La\n0.374414 0.748828 0.624414 La\n0.624895 0.875105 0.250000 La\n0.875586 0.751172 0.125586 La\n0.875105 0.125105 0.250210 La\n0.748828 0.624414 0.374414 La\n0.250000 0.624895 0.875105 La\n0.249790 0.374895 0.624895 La\n0.750000 0.875586 0.624414 La\n0.374895 0.624895 0.249790 La\n0.423390 0.076435 0.346458 Sn\n0.076435 0.229977 0.653045 Sn\n0.001770 0.500000 0.000000 Sn\n0.577554 0.346057 0.923209 Sn\n0.930683 0.074106 0.856536 Sn\n0.923209 0.577554 0.346057 Sn\n0.643464 0.717570 0.074148 Sn\n0.079776 0.921288 0.158722 Sn\n0.262566 0.841511 0.921288 Sn\n0.841511 0.921288 0.262566 Sn\n0.658489 0.237434 0.578712 Sn\n0.643464 0.425894 0.569317 Sn\n0.356578 0.782430 0.425894 Sn\n0.654345 0.576791 0.922848 Sn\n0.578712 0.658489 0.237434 Sn\n0.846955 0.076932 0.423390 Sn\n0.578712 0.420224 0.341278 Sn\n0.229977 0.653045 0.076435 Sn\n0.856536 0.425852 0.782430 Sn\n0.076435 0.346458 0.423390 Sn\n0.076932 0.423390 0.846955 Sn\n0.930683 0.356578 0.074148 Sn\n0.856536 0.930683 0.074106 Sn\n0.717570 0.074148 0.643464 Sn\n0.921288 0.262566 0.841511 Sn\n0.717570 0.143422 0.074106 Sn\n0.578946 0.841511 0.420224 Sn\n0.229977 0.076932 0.153542 Sn\n0.420224 0.578946 0.841511 Sn\n0.356578 0.074148 0.930683 Sn\n0.921288 0.158722 0.079776 Sn\n0.923209 0.845655 0.577152 Sn\n0.074106 0.856536 0.930683 Sn\n0.423068 0.653045 0.076610 Sn\n0.143422 0.569317 0.425852 Sn\n0.237434 0.158722 0.578946 Sn\n0.577554 0.731497 0.654345 Sn\n0.498230 0.500000 1.000000 Sn\n0.578946 0.237434 0.158722 Sn\n0.845655 0.768503 0.922446 Sn\n0.074148 0.643464 0.717570 Sn\n0.153943 0.922446 0.576791 Sn\n0.498230 0.498230 0.498230 Sn\n0.731497 0.577152 0.153943 Sn\n0.654345 0.577554 0.731497 Sn\n0.577152 0.923209 0.845655 Sn\n0.921054 0.079776 0.658489 Sn\n0.569317 0.643464 0.425894 Sn\n0.922848 0.768503 0.346057 Sn\n0.569317 0.425852 0.143422 Sn\n0.153943 0.731497 0.577152 Sn\n0.425894 0.569317 0.643464 Sn\n0.846955 0.270023 0.423565 Sn\n0.425852 0.782430 0.856536 Sn\n0.346458 0.423390 0.076435 Sn\n0.782430 0.425894 0.356578 Sn\n0.845655 0.577152 0.923209 Sn\n0.074106 0.717570 0.143422 Sn\n0.153542 0.229977 0.076932 Sn\n0.237434 0.578712 0.658489 Sn\n0.658489 0.921054 0.079776 Sn\n0.346057 0.922848 0.768503 Sn\n0.500000 0.000000 0.498230 Sn\n0.423390 0.846955 0.076932 Sn\n0.922446 0.845655 0.768503 Sn\n0.346057 0.923209 0.577554 Sn\n0.653045 0.076435 0.229977 Sn\n0.153542 0.423565 0.076610 Sn\n0.158722 0.079776 0.921288 Sn\n0.576791 0.922848 0.654345 Sn\n0.001770 0.001770 0.001770 Sn\n0.782430 0.856536 0.425852 Sn\n0.768503 0.922446 0.845655 Sn\n0.921054 0.341278 0.262566 Sn\n0.425894 0.356578 0.782430 Sn\n0.341278 0.578712 0.420224 Sn\n0.076610 0.153542 0.423565 Sn\n0.000000 0.498230 0.500000 Sn\n0.074148 0.930683 0.356578 Sn\n0.420224 0.341278 0.578712 Sn\n0.653045 0.076610 0.423068 Sn\n0.423565 0.076610 0.153542 Sn\n0.270023 0.423565 0.846955 Sn\n0.341278 0.262566 0.921054 Sn\n0.500000 0.000000 0.001770 Sn\n0.262566 0.921054 0.341278 Sn\n0.577152 0.153943 0.731497 Sn\n0.076932 0.153542 0.229977 Sn\n0.270023 0.346458 0.423068 Sn\n0.143422 0.074106 0.717570 Sn\n0.576791 0.153943 0.922446 Sn\n1.000000 0.001770 0.500000 Sn\n0.922446 0.576791 0.153943 Sn\n0.922848 0.654345 0.576791 Sn\n0.076610 0.423068 0.653045 Sn\n0.346458 0.423068 0.270023 Sn\n0.768503 0.346057 0.922848 Sn\n0.423565 0.846955 0.270023 Sn\n0.425852 0.143422 0.569317 Sn\n0.423068 0.270023 0.346458 Sn\n0.841511 0.420224 0.578946 Sn\n0.158722 0.578946 0.237434 Sn\n0.079776 0.658489 0.921054 Sn\n0.731497 0.654345 0.577554 Sn\n0.500248 0.750248 0.500496 Rh\n0.249828 0.499655 0.499828 Rh\n0.499655 0.499828 0.249828 Rh\n0.750248 0.500496 0.500248 Rh\n0.000345 0.250172 0.000172 Rh\n0.500000 0.000000 0.750000 Rh\n0.250000 0.750248 0.749752 Rh\n0.749752 0.999752 0.999504 Rh\n0.000172 0.499828 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n0.250000 0.500000 0.000000 Rh\n0.749752 0.250000 0.750248 Rh\n0.999752 0.999504 0.749752 Rh\n0.500000 0.000000 0.250000 Rh\n0.000172 0.000345 0.250172 Rh\n0.000000 0.250000 0.500000 Rh\n0.250172 0.000172 0.000345 Rh\n0.499828 0.750000 0.000172 Rh\n0.750000 0.249828 0.250172 Rh\n0.499828 0.249828 0.499655 Rh\n0.750248 0.749752 0.250000 Rh\n0.500248 0.250000 0.999752 Rh\n0.750000 0.750000 0.750000 Rh\n0.500496 0.500248 0.750248 Rh\n0.000000 0.750000 0.500000 Rh\n0.250172 0.750000 0.249828 Rh\n0.250000 0.999752 0.500248 Rh\n0.750000 0.000172 0.499828 Rh\n0.999504 0.749752 0.999752 Rh\n0.750000 0.500000 0.000000 Rh\n0.999752 0.500248 0.250000 Rh\n0.249828 0.250172 0.750000 Rh\n",
"nsites": 160,
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"elements": [
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],
"chemical_system": "La-Rh-Sn",
"density": 8.180849619048912,
"density_atomic": 0.04154738084011693,
"volume": 3851.0249446460584,
"volume_molar": 14.494633929331108,
"formula_full": "La24 Sn104 Rh32",
"formula_reduced": "La3Sn13Rh4",
"formula_anonymous": "A3B4C13",
"energy": -868.90176866,
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"total_magnetization": 6.08e-05,
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"updated_at": "2021-11-28T01:38:14.352000Z",
"spacegroup": 214
},
{
"id": "mp-1181321",
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{
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"elements": [
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{
"id": "mp-1247686",
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"structure_string": "Ca8 Mn6 Al2 O21\n1.0\n7.736505 0.000000 0.000000\n0.000000 7.736505 0.000000\n0.000000 0.000000 7.442002\nCa Mn Al O\n8 6 2 21\ndirect\n0.262329 0.262329 0.250000 Ca\n0.251636 0.251636 0.750000 Ca\n0.262329 0.737671 0.250000 Ca\n0.251636 0.748364 0.750000 Ca\n0.737671 0.262329 0.250000 Ca\n0.748364 0.251636 0.750000 Ca\n0.737671 0.737671 0.250000 Ca\n0.748364 0.748364 0.750000 Ca\n0.000000 0.500000 0.997244 Mn\n0.000000 0.500000 0.502756 Mn\n0.500000 0.000000 0.997244 Mn\n0.500000 0.000000 0.502756 Mn\n0.500000 0.500000 0.998457 Mn\n0.500000 0.500000 0.501543 Mn\n0.000000 0.000000 0.003578 Al\n0.000000 0.000000 0.496422 Al\n0.000000 0.500000 0.250000 O\n0.000000 0.500000 0.750000 O\n0.500000 0.000000 0.250000 O\n0.500000 0.000000 0.750000 O\n0.500000 0.500000 0.250000 O\n0.234799 0.000000 0.000088 O\n0.234799 0.000000 0.499912 O\n0.255575 0.500000 0.977428 O\n0.255575 0.500000 0.522572 O\n0.765201 0.000000 0.000088 O\n0.765201 0.000000 0.499912 O\n0.744425 0.500000 0.977428 O\n0.744425 0.500000 0.522572 O\n0.000000 0.234799 0.000088 O\n0.000000 0.234799 0.499912 O\n0.000000 0.765201 0.000088 O\n0.000000 0.765201 0.499912 O\n0.500000 0.255575 0.977428 O\n0.500000 0.255575 0.522572 O\n0.500000 0.744425 0.977428 O\n0.500000 0.744425 0.522572 O\n",
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{
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"structure_string": "Sr8 Cr4 N12\n1.0\n6.186438 -0.046742 0.000000\n9.835107 4.949396 -0.000000\n0.000000 -0.000000 12.299302\nSr Cr N\n8 4 12\ndirect\n0.000000 0.442914 0.641617 Sr\n-0.000000 0.557086 0.358383 Sr\n-0.000000 0.057086 0.141617 Sr\n0.000000 0.942914 0.858383 Sr\n0.000000 0.142411 0.579757 Sr\n-0.000000 0.857589 0.420243 Sr\n-0.000000 0.357589 0.079757 Sr\n0.000000 0.642411 0.920243 Sr\n0.000000 0.256494 0.835755 Cr\n-0.000000 0.743506 0.164245 Cr\n-0.000000 0.243506 0.335755 Cr\n0.000000 0.756494 0.664245 Cr\n0.000000 0.159485 0.951349 N\n-0.000000 0.840515 0.048651 N\n-0.000000 0.340515 0.451349 N\n0.000000 0.659485 0.548651 N\n0.000000 0.411431 0.868274 N\n-0.000000 0.588569 0.131726 N\n-0.000000 0.088569 0.368274 N\n0.000000 0.911431 0.631726 N\n0.500000 0.473493 0.750000 N\n0.500000 0.026507 0.250000 N\n0.500000 0.526507 0.250000 N\n0.500000 0.973493 0.750000 N\n",
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}