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{
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{
"id": "mp-821676",
"created_at": "2022-09-04T14:44:20.400042Z",
"structure_string": "Sr7 Sm1 Fe4 Mo4 O24\n1.0\n5.632516 0.000000 0.000000\n-2.799017 4.940149 0.000000\n-0.142949 -2.920206 18.519713\nSr Sm Fe Mo O\n7 1 4 4 24\ndirect\n0.317255 0.255210 0.808742 Sr\n0.059964 0.250192 0.563554 Sr\n0.831576 0.261608 0.303831 Sr\n0.544593 0.233761 0.074991 Sr\n0.182201 0.751905 0.686654 Sr\n0.436137 0.745074 0.936297 Sr\n0.941475 0.750720 0.438720 Sr\n0.671018 0.751969 0.186735 Sm\n0.751700 0.998078 0.750803 Fe\n0.498754 0.003809 0.500193 Fe\n0.253346 0.999867 0.249243 Fe\n0.119152 0.488180 0.129360 Fe\n0.995430 0.992133 0.002659 Mo\n0.874867 0.500325 0.873381 Mo\n0.622905 0.503345 0.624181 Mo\n0.377901 0.502202 0.374805 Mo\n0.924762 0.738173 0.940272 O\n0.684458 0.758226 0.684621 O\n0.435630 0.747632 0.435136 O\n0.253104 0.739549 0.188418 O\n0.320981 0.709254 0.823509 O\n0.076087 0.712854 0.569658 O\n0.800157 0.682781 0.329684 O\n0.582477 0.695352 0.077757 O\n0.859678 0.188994 0.952376 O\n0.620982 0.225762 0.692089 O\n0.355052 0.210206 0.447494 O\n0.070652 0.150449 0.195365 O\n0.803653 0.251497 0.812016 O\n0.563760 0.253906 0.559765 O\n0.306049 0.266359 0.315061 O\n0.038540 0.235255 0.065768 O\n0.898496 0.806205 0.798215 O\n0.636391 0.785533 0.550493 O\n0.401025 0.790230 0.303639 O\n0.152704 0.810689 0.048044 O\n0.421668 0.293187 0.924959 O\n0.177856 0.302192 0.675139 O\n0.937295 0.297972 0.426076 O\n0.700269 0.359365 0.180298 O\n",
"nsites": 40,
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"elements": [
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],
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"density_atomic": 0.07762171915861152,
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"volume_molar": 7.7583192246675345,
"formula_full": "Sr7 Sm1 Fe4 Mo4 O24",
"formula_reduced": "Sr7SmFe4(MoO6)4",
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"energy": -256.51435976,
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"updated_at": "2021-11-28T01:36:25.386000Z",
"spacegroup": 1
},
{
"id": "mp-1407746",
"created_at": "2022-09-04T14:44:20.507015Z",
"structure_string": "K2 Fe2 Se1 S3\n1.0\n5.452183 0.000000 0.000000\n-1.376338 6.539150 0.000000\n-1.280368 -3.278028 5.697841\nK Fe Se S\n2 2 1 3\ndirect\n0.244752 0.720381 0.640350 K\n0.744684 0.282923 0.351167 K\n0.248780 0.986967 0.009412 Fe\n0.756917 0.003492 0.002675 Fe\n0.401252 0.228393 0.685990 Se\n0.104402 0.202412 0.094582 S\n0.597821 0.790588 0.294950 S\n0.901392 0.784844 0.920874 S\n",
"nsites": 8,
"nelements": 4,
"elements": [
"K",
"Fe",
"Se",
"S"
],
"chemical_system": "Fe-K-S-Se",
"density": 2.983935332110309,
"density_atomic": 0.03938110855292234,
"volume": 203.14308799228425,
"volume_molar": 15.29195337888252,
"formula_full": "K2 Fe2 Se1 S3",
"formula_reduced": "K2Fe2SeS3",
"formula_anonymous": "AB2C2D3",
"energy": -27.768025020000003,
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"updated_at": "2021-11-28T01:36:21.190000Z",
"spacegroup": 1
},
{
"id": "mp-1040411",
"created_at": "2022-09-04T14:44:20.024378Z",
"structure_string": "Cs1 Hf1 Mg30 O31\n1.0\n8.664027 -0.000085 0.000008\n-0.000086 8.772126 0.000026\n0.000005 0.000030 8.770687\nCs Hf Mg O\n1 1 30 31\ndirect\n0.052258 0.000031 0.999988 Cs\n0.997284 0.000009 0.499988 Hf\n0.993988 0.500019 0.000001 Mg\n0.998220 0.500016 0.499999 Mg\n0.491089 0.000002 0.999998 Mg\n0.510870 1.000000 0.500003 Mg\n0.505653 0.499998 0.999999 Mg\n0.500843 0.499999 0.499999 Mg\n0.995911 0.262189 0.245417 Mg\n0.995912 0.262195 0.754576 Mg\n0.995933 0.737855 0.245418 Mg\n0.995927 0.737848 0.754574 Mg\n0.502362 0.252966 0.248871 Mg\n0.502364 0.252959 0.751128 Mg\n0.502376 0.747028 0.248871 Mg\n0.502377 0.747030 0.751128 Mg\n0.273933 0.999985 0.258305 Mg\n0.273930 0.999970 0.741684 Mg\n0.250843 0.500004 0.251600 Mg\n0.250842 0.499999 0.748401 Mg\n0.742046 0.000002 0.239942 Mg\n0.742058 0.000003 0.760096 Mg\n0.746874 0.500009 0.248399 Mg\n0.746872 0.500007 0.751602 Mg\n0.262612 0.266824 0.000007 Mg\n0.255661 0.258938 0.500002 Mg\n0.262619 0.733174 0.999997 Mg\n0.255686 0.741057 0.499996 Mg\n0.747327 0.252403 0.000003 Mg\n0.743247 0.256642 0.500002 Mg\n0.747332 0.747620 0.000003 Mg\n0.743270 0.743363 0.500000 Mg\n0.245236 0.999931 0.499997 O\n0.254992 0.499995 0.999996 O\n0.248639 0.499989 0.500005 O\n0.723737 0.999999 0.000006 O\n0.751883 0.000076 0.499993 O\n0.745227 0.500009 0.000000 O\n0.750231 0.500009 0.500001 O\n0.246777 0.249633 0.252065 O\n0.246765 0.249603 0.747954 O\n0.246804 0.750366 0.252034 O\n0.246797 0.750363 0.747953 O\n0.749330 0.252517 0.251227 O\n0.749337 0.252515 0.748776 O\n0.749327 0.747485 0.251247 O\n0.749327 0.747483 0.748754 O\n0.977959 0.999927 0.275008 O\n0.977953 0.999912 0.724981 O\n0.999405 0.500013 0.258972 O\n0.999407 0.500011 0.741028 O\n0.507041 0.999995 0.265195 O\n0.507043 0.000003 0.734810 O\n0.498633 0.499997 0.253758 O\n0.498630 0.499993 0.746242 O\n0.992461 0.281545 0.000003 O\n0.999267 0.245205 0.500005 O\n0.992469 0.718495 -0.000000 O\n0.999341 0.754799 0.499992 O\n0.504223 0.262174 0.999997 O\n0.499485 0.251448 0.500002 O\n0.504233 0.737820 0.000002 O\n0.499523 0.748548 0.499999 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
"Cs",
"Hf",
"Mg",
"O"
],
"chemical_system": "Cs-Hf-Mg-O",
"density": 3.827639088652795,
"density_atomic": 0.09451098267745121,
"volume": 666.5891964641563,
"volume_molar": 6.371895190797529,
"formula_full": "Cs1 Hf1 Mg30 O31",
"formula_reduced": "CsHfMg30O31",
"formula_anonymous": "ABC30D31",
"energy": -391.03054060000005,
"energy_per_atom": -6.206833977777778,
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"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 6e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.889000Z",
"spacegroup": 25
},
{
"id": "mp-863392",
"created_at": "2022-09-04T14:44:19.769079Z",
"structure_string": "Li4 Fe4 Si24 O56\n1.0\n-3.702819 7.570812 9.608052\n3.702819 -7.570812 9.608052\n3.702819 7.570812 -9.608052\nLi Fe Si O\n4 4 24 56\ndirect\n0.250000 0.250000 0.000000 Li\n0.750000 0.750000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.456221 0.250000 0.206221 Fe\n0.956221 0.750000 0.206221 Fe\n0.043779 0.250000 0.793779 Fe\n0.543779 0.750000 0.793779 Fe\n0.371498 0.684579 0.056077 Si\n0.128502 0.184579 0.313081 Si\n0.835149 0.237482 0.072632 Si\n0.229505 0.412610 0.337746 Si\n0.270495 0.608241 0.183105 Si\n0.574864 0.912610 0.183105 Si\n0.925136 0.108241 0.337746 Si\n0.335149 0.262518 0.597667 Si\n0.721217 0.189006 0.218975 Si\n0.029969 0.497758 0.218975 Si\n0.470031 0.689006 0.467789 Si\n0.778783 0.997758 0.467789 Si\n0.970031 0.502242 0.781025 Si\n0.529969 0.310994 0.532211 Si\n0.221217 0.002242 0.532211 Si\n0.278783 0.810994 0.781025 Si\n0.664851 0.737482 0.402333 Si\n0.770495 0.587390 0.662254 Si\n0.074864 0.891759 0.662254 Si\n0.729505 0.391759 0.816895 Si\n0.425136 0.087390 0.816895 Si\n0.164851 0.762518 0.927368 Si\n0.871498 0.815421 0.686919 Si\n0.628502 0.315421 0.943923 Si\n0.493467 0.828050 0.189497 O\n0.361447 0.696030 0.189497 O\n0.272002 0.766279 0.038281 O\n0.801364 0.606474 0.038894 O\n0.432420 0.237530 0.038894 O\n0.128217 0.967298 0.095515 O\n0.932420 0.893526 0.194889 O\n0.301364 0.262470 0.194889 O\n0.442375 0.225260 0.532330 O\n0.307071 0.089956 0.532330 O\n0.489198 0.449726 0.551635 O\n0.101909 0.062436 0.551635 O\n0.006533 0.196030 0.334583 O\n0.138553 0.328050 0.334583 O\n0.227998 0.266279 0.494276 O\n0.601909 0.050274 0.039473 O\n0.989198 0.437564 0.039473 O\n0.796524 0.096682 0.248414 O\n0.703476 0.951890 0.300158 O\n0.151732 0.451890 0.248414 O\n0.348268 0.596682 0.300158 O\n0.807071 0.274740 0.217115 O\n0.942375 0.410044 0.217115 O\n0.192790 0.766272 0.308549 O\n0.542276 0.115759 0.308549 O\n0.307210 0.615759 0.573483 O\n0.957724 0.266272 0.573483 O\n0.371783 0.467298 0.839080 O\n0.628217 0.532702 0.160920 O\n0.042276 0.733728 0.426517 O\n0.457724 0.884241 0.691451 O\n0.692790 0.384241 0.426517 O\n0.807210 0.233728 0.691451 O\n0.057625 0.589956 0.782885 O\n0.192929 0.725260 0.782885 O\n0.848268 0.548110 0.751586 O\n0.651732 0.403318 0.699842 O\n0.296524 0.048110 0.699842 O\n0.203476 0.903318 0.751586 O\n0.010802 0.562436 0.960527 O\n0.398091 0.949726 0.960527 O\n0.772002 0.733721 0.505724 O\n0.861447 0.671950 0.665417 O\n0.993467 0.803970 0.665417 O\n0.510802 0.550274 0.448366 O\n0.898091 0.937564 0.448366 O\n0.692929 0.910044 0.467670 O\n0.557625 0.774740 0.467670 O\n0.698636 0.737530 0.805111 O\n0.067580 0.106474 0.805111 O\n0.871783 0.032702 0.904485 O\n0.567580 0.762470 0.961106 O\n0.198636 0.393526 0.961106 O\n0.727998 0.233721 0.961719 O\n0.506533 0.171950 0.810503 O\n0.638553 0.303970 0.810503 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
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],
"chemical_system": "Fe-Li-O-Si",
"density": 2.8069035587497817,
"density_atomic": 0.08167937211976434,
"volume": 1077.3834043553602,
"volume_molar": 7.372902856268155,
"formula_full": "Li4 Fe4 Si24 O56",
"formula_reduced": "LiFe(Si3O7)2",
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"spacegroup": 72
},
{
"id": "mp-1034452",
"created_at": "2022-09-04T14:44:20.599223Z",
"structure_string": "Mg14 V1 Cd1 O16\n1.0\n8.613657 0.000000 0.000000\n0.000000 8.666459 0.000000\n0.000000 0.000000 4.321249\nMg V Cd O\n14 1 1 16\ndirect\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.245947 0.500000 Mg\n0.000000 0.754053 0.500000 Mg\n0.500000 0.249363 0.500000 Mg\n0.500000 0.750637 0.500000 Mg\n0.251095 -0.000000 0.500000 Mg\n0.255184 0.500000 0.500000 Mg\n0.748905 -0.000000 0.500000 Mg\n0.744816 0.500000 0.500000 Mg\n0.252729 0.248111 -0.000000 Mg\n0.252729 0.751889 -0.000000 Mg\n0.747271 0.248111 0.000000 Mg\n0.747271 0.751889 0.000000 Mg\n0.000000 -0.000000 0.000000 V\n0.000000 0.500000 0.000000 Cd\n0.255987 -0.000000 0.000000 O\n0.266165 0.500000 0.000000 O\n0.744013 -0.000000 -0.000000 O\n0.733835 0.500000 -0.000000 O\n0.249142 0.250126 0.500000 O\n0.249142 0.749874 0.500000 O\n0.750858 0.250126 0.500000 O\n0.750858 0.749874 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.241311 0.000000 O\n0.000000 0.758689 0.000000 O\n0.500000 0.247354 0.000000 O\n0.500000 0.752646 0.000000 O\n",
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],
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"formula_full": "Mg14 V1 Cd1 O16",
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"spacegroup": 47
},
{
"id": "mp-849770",
"created_at": "2022-09-04T14:44:21.538923Z",
"structure_string": "Co2 P2 O8\n1.0\n2.668605 4.324350 0.000000\n-2.668605 4.324350 0.000000\n0.000000 2.468710 8.414321\nCo P O\n2 2 8\ndirect\n0.698946 0.304221 0.747467 Co\n0.304221 0.698946 0.247467 Co\n0.926830 0.322461 0.374220 P\n0.322461 0.926830 0.874220 P\n0.698861 0.437329 0.257496 O\n0.777109 0.230833 0.540743 O\n0.055110 0.206906 0.814756 O\n0.560575 0.032339 0.883354 O\n0.206906 0.055110 0.314756 O\n0.437329 0.698861 0.757496 O\n0.032339 0.560575 0.383354 O\n0.230833 0.777109 0.040743 O\n",
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"formula_full": "Co2 P2 O8",
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"energy": -89.76718672000001,
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"spacegroup": 9
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{
"id": "mp-1175295",
"created_at": "2022-09-04T14:44:20.032807Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n1.439210 7.838564 0.000000\n-1.439210 7.838564 0.000000\n0.000000 6.647893 9.665499\nLi Mn Co O\n7 4 1 12\ndirect\n0.665737 0.665737 0.750094 Li\n0.000715 0.000715 0.250282 Li\n0.333160 0.333160 0.755784 Li\n0.673526 0.673526 0.243327 Li\n0.995628 0.995628 0.753816 Li\n0.332060 0.332060 0.246218 Li\n0.333482 0.333482 0.999714 Li\n0.994171 0.994171 0.003295 Mn\n0.672212 0.672212 0.997086 Mn\n0.331071 0.331071 0.501018 Mn\n0.001779 0.001779 0.499635 Mn\n0.667115 0.667115 0.499268 Co\n0.502625 0.502625 0.886588 O\n0.836064 0.836064 0.383599 O\n0.156945 0.156945 0.893289 O\n0.506356 0.506356 0.381455 O\n0.813259 0.813259 0.886888 O\n0.171635 0.171635 0.384341 O\n0.827464 0.827464 0.617681 O\n0.164342 0.164342 0.113326 O\n0.497177 0.497177 0.617961 O\n0.852976 0.852976 0.113304 O\n0.161147 0.161147 0.614974 O\n0.509364 0.509364 0.107057 O\n",
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"volume": 218.07955507054027,
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"formula_full": "Li7 Mn4 Co1 O12",
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"energy": -165.49924493,
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{
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