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"results": [
{
"id": "mp-1207489",
"created_at": "2022-09-04T14:41:36.146910Z",
"structure_string": "Zr8 Ni2\n1.0\n-4.904774 -4.904774 0.000000\n-4.904774 0.000000 -4.904774\n0.000000 -4.904774 -4.904774\nZr Ni\n8 2\ndirect\n0.610076 0.610076 0.610076 Zr\n0.169771 0.610076 0.610076 Zr\n0.610076 0.169771 0.610076 Zr\n0.580229 0.139924 0.139924 Zr\n0.139924 0.139924 0.139924 Zr\n0.610076 0.610076 0.169771 Zr\n0.139924 0.580229 0.139924 Zr\n0.139924 0.139924 0.580229 Zr\n0.000000 0.000000 0.000000 Ni\n0.750000 0.750000 0.750000 Ni\n",
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"formula_full": "Zr8 Ni2",
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"spacegroup": 227
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{
"id": "mp-755226",
"created_at": "2022-09-04T14:41:36.217188Z",
"structure_string": "La4 Tb4 O14\n1.0\n0.000000 5.609721 5.609721\n5.609721 0.000000 5.609721\n5.609721 5.609721 0.000000\nLa Tb O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 La\n0.125000 0.125000 0.125000 La\n0.125000 0.625000 0.125000 La\n0.125000 0.125000 0.625000 La\n0.625000 0.625000 0.125000 Tb\n0.625000 0.625000 0.625000 Tb\n0.625000 0.125000 0.625000 Tb\n0.125000 0.625000 0.625000 Tb\n0.722855 0.277145 0.277145 O\n0.722855 0.722855 0.277145 O\n0.277145 0.722855 0.277145 O\n0.000000 0.000000 0.000000 O\n0.722855 0.277145 0.722855 O\n0.972855 0.527145 0.527145 O\n0.277145 0.722855 0.722855 O\n0.527145 0.972855 0.527145 O\n0.250000 0.250000 0.250000 O\n0.972855 0.527145 0.972855 O\n0.527145 0.527145 0.972855 O\n0.972855 0.972855 0.527145 O\n0.527145 0.972855 0.972855 O\n0.277145 0.277145 0.722855 O\n",
"nsites": 22,
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"density": 6.656537578989907,
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"volume": 353.0642803246847,
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"formula_full": "La4 Tb4 O14",
"formula_reduced": "La2Tb2O7",
"formula_anonymous": "A2B2C7",
"energy": -184.15570981,
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"updated_at": "2021-11-28T01:35:28.378000Z",
"spacegroup": 227
},
{
"id": "mp-1208454",
"created_at": "2022-09-04T14:41:36.329449Z",
"structure_string": "Tb8 Ir2\n1.0\n-5.450881 -5.450881 0.000000\n-5.450881 0.000000 -5.450881\n0.000000 -5.450881 -5.450881\nTb Ir\n8 2\ndirect\n0.611522 0.611522 0.611522 Tb\n0.165434 0.611522 0.611522 Tb\n0.611522 0.165434 0.611522 Tb\n0.584566 0.138478 0.138478 Tb\n0.138478 0.138478 0.138478 Tb\n0.611522 0.611522 0.165434 Tb\n0.138478 0.584566 0.138478 Tb\n0.138478 0.138478 0.584566 Tb\n0.000000 0.000000 0.000000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 10,
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"elements": [
"Tb",
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],
"chemical_system": "Ir-Tb",
"density": 8.488608994245991,
"density_atomic": 0.030872365101208787,
"volume": 323.9142827968323,
"volume_molar": 19.506574051769707,
"formula_full": "Tb8 Ir2",
"formula_reduced": "Tb4Ir",
"formula_anonymous": "AB4",
"energy": -53.69730431,
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"updated_at": "2021-11-28T01:35:26.050000Z",
"spacegroup": 227
},
{
"id": "mp-1211568",
"created_at": "2022-09-04T14:41:36.682959Z",
"structure_string": "La8 Os2\n1.0\n-5.732270 -5.732270 0.000000\n-5.732270 0.000000 -5.732270\n0.000000 -5.732270 -5.732270\nLa Os\n8 2\ndirect\n0.616144 0.616144 0.616144 La\n0.151569 0.616144 0.616144 La\n0.616144 0.151569 0.616144 La\n0.598431 0.133856 0.133856 La\n0.133856 0.133856 0.133856 La\n0.616144 0.616144 0.151569 La\n0.133856 0.598431 0.133856 La\n0.133856 0.133856 0.598431 La\n0.000000 0.000000 0.000000 Os\n0.750000 0.750000 0.750000 Os\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.575393855690676,
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"volume": 376.7123952780961,
"volume_molar": 22.68615070401454,
"formula_full": "La8 Os2",
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"energy": -59.36522764,
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"updated_at": "2021-11-28T01:35:31.366000Z",
"spacegroup": 227
},
{
"id": "mp-9027",
"created_at": "2022-09-04T14:41:36.840284Z",
"structure_string": "Ti4 S8\n1.0\n0.000000 4.909434 4.909434\n4.909434 0.000000 4.909434\n4.909434 4.909434 0.000000\nTi S\n4 8\ndirect\n0.125000 0.125000 0.625000 Ti\n0.125000 0.625000 0.125000 Ti\n0.625000 0.125000 0.125000 Ti\n0.125000 0.125000 0.125000 Ti\n0.372798 0.372798 0.372798 S\n0.368393 0.877202 0.877202 S\n0.877202 0.877202 0.368393 S\n0.877202 0.368393 0.877202 S\n0.877202 0.877202 0.877202 S\n0.881607 0.372798 0.372798 S\n0.372798 0.881607 0.372798 S\n0.372798 0.372798 0.881607 S\n",
"nsites": 12,
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"elements": [
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"S"
],
"chemical_system": "S-Ti",
"density": 3.143338883630548,
"density_atomic": 0.05070572217152093,
"volume": 236.65968032972515,
"volume_molar": 11.876649226351734,
"formula_full": "Ti4 S8",
"formula_reduced": "TiS2",
"formula_anonymous": "AB2",
"energy": -83.72853265,
"energy_per_atom": -6.977377720833334,
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"updated_at": "2021-11-28T01:35:26.092000Z",
"spacegroup": 227
},
{
"id": "mp-570883",
"created_at": "2022-09-04T14:41:46.953646Z",
"structure_string": "Ca42 Zn72 Ni4\n1.0\n0.000000 10.825695 10.825695\n10.825695 0.000000 10.825695\n10.825695 10.825695 0.000000\nCa Zn Ni\n42 72 4\ndirect\n0.795982 0.068006 0.068006 Ca\n0.390756 0.996864 0.615516 Ca\n0.843545 0.843545 0.469366 Ca\n0.843545 0.469366 0.843545 Ca\n0.996864 0.615516 0.996864 Ca\n0.750000 0.750000 0.750000 Ca\n0.843545 0.843545 0.843545 Ca\n0.181994 0.181994 0.181994 Ca\n0.068006 0.068006 0.068006 Ca\n0.996864 0.390756 0.996864 Ca\n0.253136 0.859244 0.253136 Ca\n0.634484 0.253136 0.253136 Ca\n0.406455 0.780634 0.406455 Ca\n0.615516 0.996864 0.390756 Ca\n0.859244 0.253136 0.634484 Ca\n0.996864 0.996864 0.390756 Ca\n0.181994 0.454018 0.181994 Ca\n0.068006 0.068006 0.795982 Ca\n0.454018 0.181994 0.181994 Ca\n0.253136 0.634484 0.859244 Ca\n0.996864 0.996864 0.615516 Ca\n0.634484 0.253136 0.859244 Ca\n0.859244 0.634484 0.253136 Ca\n0.780634 0.406455 0.406455 Ca\n0.406455 0.406455 0.780634 Ca\n0.406455 0.406455 0.406455 Ca\n0.469366 0.843545 0.843545 Ca\n0.390756 0.996864 0.996864 Ca\n0.390756 0.615516 0.996864 Ca\n0.253136 0.634484 0.253136 Ca\n0.996864 0.615516 0.390756 Ca\n0.181994 0.181994 0.454018 Ca\n0.500000 0.500000 0.500000 Ca\n0.253136 0.253136 0.859244 Ca\n0.996864 0.390756 0.615516 Ca\n0.615516 0.996864 0.996864 Ca\n0.615516 0.390756 0.996864 Ca\n0.253136 0.253136 0.634484 Ca\n0.634484 0.859244 0.253136 Ca\n0.859244 0.253136 0.253136 Ca\n0.068006 0.795982 0.068006 Ca\n0.253136 0.859244 0.634484 Ca\n0.994332 0.398594 0.208479 Zn\n0.851406 0.255668 0.041521 Zn\n0.735825 0.087103 0.735825 Zn\n0.041521 0.851406 0.851406 Zn\n0.735825 0.087103 0.441246 Zn\n0.851406 0.851406 0.255668 Zn\n0.808754 0.162897 0.514175 Zn\n0.994332 0.208479 0.398594 Zn\n0.617322 0.617322 0.966519 Zn\n0.735825 0.735825 0.441246 Zn\n0.041521 0.255668 0.851406 Zn\n0.514175 0.808754 0.514175 Zn\n0.087103 0.735825 0.735825 Zn\n0.451164 0.283481 0.632678 Zn\n0.851406 0.041521 0.255668 Zn\n0.451164 0.632678 0.283481 Zn\n0.087103 0.441246 0.735825 Zn\n0.966519 0.798836 0.617322 Zn\n0.514175 0.162897 0.514175 Zn\n0.632678 0.451164 0.632678 Zn\n0.255668 0.851406 0.851406 Zn\n0.087103 0.735825 0.441246 Zn\n0.208479 0.398594 0.398594 Zn\n0.283481 0.632678 0.632678 Zn\n0.632678 0.632678 0.451164 Zn\n0.735825 0.735825 0.087103 Zn\n0.398594 0.398594 0.994332 Zn\n0.441246 0.735825 0.735825 Zn\n0.632678 0.451164 0.283481 Zn\n0.617322 0.798836 0.966519 Zn\n0.514175 0.514175 0.162897 Zn\n0.966519 0.617322 0.617322 Zn\n0.514175 0.808754 0.162897 Zn\n0.617322 0.798836 0.617322 Zn\n0.041521 0.851406 0.255668 Zn\n0.617322 0.966519 0.617322 Zn\n0.808754 0.514175 0.514175 Zn\n0.514175 0.514175 0.808754 Zn\n0.398594 0.208479 0.994332 Zn\n0.808754 0.514175 0.162897 Zn\n0.398594 0.208479 0.398594 Zn\n0.735825 0.441246 0.735825 Zn\n0.283481 0.632678 0.451164 Zn\n0.617322 0.617322 0.798836 Zn\n0.398594 0.398594 0.208479 Zn\n0.735825 0.441246 0.087103 Zn\n0.162897 0.514175 0.808754 Zn\n0.994332 0.398594 0.398594 Zn\n0.617322 0.966519 0.798836 Zn\n0.255668 0.851406 0.041521 Zn\n0.798836 0.617322 0.966519 Zn\n0.851406 0.255668 0.851406 Zn\n0.208479 0.994332 0.398594 Zn\n0.451164 0.632678 0.632678 Zn\n0.162897 0.808754 0.514175 Zn\n0.514175 0.162897 0.808754 Zn\n0.398594 0.994332 0.208479 Zn\n0.966519 0.617322 0.798836 Zn\n0.283481 0.451164 0.632678 Zn\n0.398594 0.994332 0.398594 Zn\n0.798836 0.617322 0.617322 Zn\n0.441246 0.087103 0.735825 Zn\n0.632678 0.283481 0.451164 Zn\n0.798836 0.966519 0.617322 Zn\n0.632678 0.283481 0.632678 Zn\n0.851406 0.851406 0.041521 Zn\n0.255668 0.041521 0.851406 Zn\n0.851406 0.041521 0.851406 Zn\n0.208479 0.398594 0.994332 Zn\n0.162897 0.514175 0.514175 Zn\n0.632678 0.632678 0.283481 Zn\n0.441246 0.735825 0.087103 Zn\n0.125000 0.625000 0.625000 Ni\n0.625000 0.625000 0.125000 Ni\n0.625000 0.625000 0.625000 Ni\n0.625000 0.125000 0.625000 Ni\n",
"nsites": 118,
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"elements": [
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],
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"volume": 2537.449205829395,
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"formula_full": "Ca42 Zn72 Ni4",
"formula_reduced": "Ca21(Zn18Ni)2",
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"energy": -231.49711643,
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"updated_at": "2021-11-28T01:35:26.593000Z",
"spacegroup": 227
},
{
"id": "mp-1195878",
"created_at": "2022-09-04T14:41:47.033615Z",
"structure_string": "Nd2 Mg40 Ni4\n1.0\n0.000000 7.923064 7.923064\n7.923064 0.000000 7.923064\n7.923064 7.923064 0.000000\nNd Mg Ni\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Nd\n0.750000 0.750000 0.750000 Nd\n0.413405 0.679040 0.953778 Mg\n0.679040 0.413405 0.953778 Mg\n0.570960 0.836595 0.296222 Mg\n0.836595 0.570960 0.296222 Mg\n0.953778 0.953778 0.679040 Mg\n0.953778 0.953778 0.413405 Mg\n0.296222 0.296222 0.836595 Mg\n0.296222 0.296222 0.570960 Mg\n0.625000 0.625000 0.625000 Mg\n0.625000 0.625000 0.125000 Mg\n0.125000 0.625000 0.625000 Mg\n0.625000 0.125000 0.625000 Mg\n0.132141 0.132141 0.867859 Mg\n0.117859 0.117859 0.382141 Mg\n0.867859 0.867859 0.132141 Mg\n0.382141 0.382141 0.117859 Mg\n0.953778 0.679040 0.953778 Mg\n0.679040 0.953778 0.413405 Mg\n0.570960 0.296222 0.836595 Mg\n0.296222 0.570960 0.296222 Mg\n0.953778 0.679040 0.413405 Mg\n0.679040 0.953778 0.953778 Mg\n0.570960 0.296222 0.296222 Mg\n0.296222 0.570960 0.836595 Mg\n0.413405 0.953778 0.679040 Mg\n0.953778 0.413405 0.953778 Mg\n0.296222 0.836595 0.296222 Mg\n0.836595 0.296222 0.570960 Mg\n0.413405 0.953778 0.953778 Mg\n0.953778 0.413405 0.679040 Mg\n0.296222 0.836595 0.570960 Mg\n0.836595 0.296222 0.296222 Mg\n0.132141 0.867859 0.132141 Mg\n0.867859 0.132141 0.867859 Mg\n0.382141 0.117859 0.382141 Mg\n0.117859 0.382141 0.117859 Mg\n0.132141 0.867859 0.867859 Mg\n0.867859 0.132141 0.132141 Mg\n0.382141 0.117859 0.117859 Mg\n0.117859 0.382141 0.382141 Mg\n0.125000 0.125000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n",
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"formula_full": "Nd2 Mg40 Ni4",
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"spacegroup": 227
},
{
"id": "mp-1202830",
"created_at": "2022-09-04T14:39:05.950724Z",
"structure_string": "Mg4 B8 H32\n1.0\n0.000000 6.207089 6.207089\n6.207089 0.000000 6.207089\n6.207089 6.207089 0.000000\nMg B H\n4 8 32\ndirect\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.924000 0.358667 0.358667 B\n0.358667 0.924000 0.358667 B\n0.358667 0.358667 0.924000 B\n0.358667 0.358667 0.358667 B\n0.326000 0.891333 0.891333 B\n0.891333 0.326000 0.891333 B\n0.891333 0.891333 0.326000 B\n0.891333 0.891333 0.891333 B\n0.750793 0.416402 0.416402 H\n0.416402 0.750793 0.416402 H\n0.416402 0.416402 0.750793 H\n0.416402 0.416402 0.416402 H\n0.499207 0.833598 0.833598 H\n0.833598 0.499207 0.833598 H\n0.833598 0.833598 0.499207 H\n0.833598 0.833598 0.833598 H\n0.494959 0.265597 0.265597 H\n0.265597 0.494959 0.973847 H\n0.265597 0.973847 0.494959 H\n0.973847 0.265597 0.265597 H\n0.265597 0.265597 0.494959 H\n0.494959 0.973847 0.265597 H\n0.973847 0.494959 0.265597 H\n0.265597 0.265597 0.973847 H\n0.265597 0.494959 0.265597 H\n0.973847 0.265597 0.494959 H\n0.494959 0.265597 0.973847 H\n0.265597 0.973847 0.265597 H\n0.755041 0.984403 0.984403 H\n0.984403 0.755041 0.276153 H\n0.984403 0.276153 0.755041 H\n0.276153 0.984403 0.984403 H\n0.984403 0.984403 0.755041 H\n0.755041 0.276153 0.984403 H\n0.276153 0.755041 0.984403 H\n0.984403 0.984403 0.276153 H\n0.984403 0.755041 0.984403 H\n0.276153 0.984403 0.755041 H\n0.755041 0.984403 0.276153 H\n0.984403 0.276153 0.984403 H\n",
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"volume": 478.2928771183613,
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"formula_full": "Mg4 B8 H32",
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