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{
"id": "mp-1175812",
"created_at": "2022-09-04T14:39:06.143738Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.080165 0.000000 0.000000\n0.082415 5.921515 0.000000\n1.987779 0.175411 9.500033\nLi Mn Co O\n9 2 5 16\ndirect\n0.500948 0.250709 0.000443 Li\n0.252234 0.491760 0.254123 Li\n0.503865 0.752004 0.002253 Li\n0.248610 0.009791 0.254197 Li\n0.750204 0.002400 0.747742 Li\n0.751365 0.493574 0.746215 Li\n0.995792 0.748954 0.498276 Li\n0.996749 0.249215 0.499802 Li\n0.746748 0.250307 0.250916 Li\n0.001406 0.006730 0.002927 Mn\n0.747506 0.753742 0.250254 Mn\n0.501281 0.489158 0.492437 Co\n0.257058 0.746611 0.747728 Co\n0.001241 0.499836 0.002061 Co\n0.493935 0.998935 0.497216 Co\n0.259055 0.246896 0.745109 Co\n0.352281 0.995679 0.877431 O\n0.112107 0.247474 0.108336 O\n0.347799 0.499693 0.876478 O\n0.103442 0.774877 0.128073 O\n0.601587 0.759897 0.620280 O\n0.611901 0.256581 0.630288 O\n0.851904 0.517175 0.373256 O\n0.838642 0.981268 0.373412 O\n0.660469 0.519186 0.126369 O\n0.393991 0.740222 0.364803 O\n0.652390 0.989115 0.124469 O\n0.378012 0.238878 0.388300 O\n0.893737 0.231462 0.876610 O\n0.903907 0.755810 0.887385 O\n0.147690 0.998989 0.625659 O\n0.142143 0.503072 0.627154 O\n",
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"spacegroup": 1
},
{
"id": "mp-1275616",
"created_at": "2022-09-04T14:39:06.344414Z",
"structure_string": "Li4 Cr2 Co2 O8\n1.0\n-5.971509 -0.165775 -0.030089\n-2.934850 -3.071966 4.068696\n-0.088508 5.973181 0.043306\nLi Cr Co O\n4 2 2 8\ndirect\n0.497879 0.003917 0.502425 Li\n0.998531 0.503399 0.003012 Li\n0.997870 0.504645 0.503040 Li\n0.997803 0.004227 0.502610 Li\n0.996984 0.005281 0.003846 Cr\n0.496926 0.505554 0.503856 Cr\n0.497668 0.004456 0.003242 Co\n0.497730 0.504330 0.003021 Co\n0.750832 0.013336 0.241836 O\n0.259157 0.513183 0.749801 O\n0.735002 0.497585 0.257770 O\n0.242876 0.997778 0.766004 O\n0.271663 0.481803 0.246267 O\n0.740483 0.027844 0.777261 O\n0.254582 0.981658 0.229140 O\n0.723532 0.527969 0.760365 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.28035561086413,
"density_atomic": 0.1092190238193493,
"volume": 146.49462557424388,
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"formula_full": "Li4 Cr2 Co2 O8",
"formula_reduced": "Li2CrCoO4",
"formula_anonymous": "ABC2D4",
"energy": -113.24647338,
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"updated_at": "2021-11-28T01:34:25.355000Z",
"spacegroup": 15
},
{
"id": "mp-849388",
"created_at": "2022-09-04T14:39:05.862665Z",
"structure_string": "V4 O6 F2\n1.0\n3.000147 4.687627 0.000000\n-3.000147 4.687627 0.000000\n0.000000 0.149985 4.683686\nV O F\n4 6 2\ndirect\n0.000000 0.000000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 V\n0.154831 0.154831 0.805187 O\n0.151676 0.656947 0.693346 O\n0.656947 0.151676 0.693346 O\n0.848324 0.343053 0.306654 O\n0.343053 0.848324 0.306654 O\n0.845169 0.845169 0.194813 O\n0.649197 0.649197 0.795631 F\n0.350803 0.350803 0.204369 F\n",
"nsites": 12,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.257385178710272,
"density_atomic": 0.09108941164752037,
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"volume_molar": 6.611241253048465,
"formula_full": "V4 O6 F2",
"formula_reduced": "V2O3F",
"formula_anonymous": "AB2C3",
"energy": -100.71690666,
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"spacegroup": 12
},
{
"id": "mp-1388646",
"created_at": "2022-09-04T14:39:05.498720Z",
"structure_string": "Zn2 Fe4 O8\n1.0\n5.202381 -0.012977 -2.985318\n-3.461326 4.908785 -0.019634\n-0.008244 0.009214 5.989486\nZn Fe O\n2 4 8\ndirect\n0.254517 0.127346 0.881605 Zn\n0.745481 0.872657 0.118424 Zn\n0.500029 0.000058 0.499989 Fe\n0.500034 0.499972 0.499997 Fe\n0.999994 0.499998 0.999994 Fe\n0.999920 0.499959 0.499955 Fe\n0.017976 0.735092 0.252311 O\n0.476156 0.738306 0.715777 O\n0.472689 0.736095 0.255419 O\n0.982195 0.717112 0.748729 O\n0.527296 0.263893 0.744567 O\n0.523909 0.261726 0.284317 O\n0.017798 0.282876 0.251252 O\n0.982009 0.264909 0.747666 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Fe-O-Zn",
"density": 5.244923546966088,
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"volume": 152.66202435153323,
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"formula_full": "Zn2 Fe4 O8",
"formula_reduced": "Zn(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -100.2046983,
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"updated_at": "2021-11-28T01:34:24.458000Z",
"spacegroup": 166
},
{
"id": "mp-1219769",
"created_at": "2022-09-04T14:39:06.221098Z",
"structure_string": "Rb2 W3 O12\n1.0\n6.154639 -3.701711 0.000000\n6.154639 3.701711 0.000000\n3.928243 0.000000 6.012582\nRb W O\n2 3 12\ndirect\n0.373555 0.373555 0.373555 Rb\n0.626445 0.626445 0.626445 Rb\n0.500000 0.000000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.938874 0.315735 0.315735 O\n0.317478 0.933687 0.933687 O\n0.315735 0.315735 0.938874 O\n0.933687 0.933687 0.317478 O\n0.933687 0.317478 0.933687 O\n0.315735 0.938874 0.315735 O\n0.061126 0.684265 0.684265 O\n0.682522 0.066313 0.066313 O\n0.684265 0.684265 0.061126 O\n0.066313 0.066313 0.682522 O\n0.066313 0.682522 0.066313 O\n0.684265 0.061126 0.684265 O\n",
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"elements": [
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"W",
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],
"chemical_system": "O-Rb-W",
"density": 5.542582928964802,
"density_atomic": 0.062051576439247594,
"volume": 273.96564238209277,
"volume_molar": 9.705056834286967,
"formula_full": "Rb2 W3 O12",
"formula_reduced": "Rb2(WO4)3",
"formula_anonymous": "A2B3C12",
"energy": -128.55181935,
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"updated_at": "2021-11-28T01:34:25.839000Z",
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},
{
"id": "mp-1214753",
"created_at": "2022-09-04T14:39:05.519923Z",
"structure_string": "Au2 S4\n1.0\n5.396146 0.000000 0.000000\n0.000000 5.396146 0.000000\n0.000000 0.000000 5.396146\nAu S\n2 4\ndirect\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.500000 Au\n0.250000 0.250000 0.250000 S\n0.750000 0.750000 0.250000 S\n0.750000 0.250000 0.750000 S\n0.250000 0.750000 0.750000 S\n",
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"density": 5.518603388852944,
"density_atomic": 0.038185648947884496,
"volume": 157.12709264647452,
"volume_molar": 15.770691152110508,
"formula_full": "Au2 S4",
"formula_reduced": "AuS2",
"formula_anonymous": "AB2",
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"updated_at": "2021-11-28T01:34:35.069000Z",
"spacegroup": 224
},
{
"id": "mp-1110713",
"created_at": "2022-09-04T14:39:05.880731Z",
"structure_string": "Rb2 Li1 Bi1 Br6\n1.0\n0.000000 5.617950 5.617950\n5.617950 0.000000 5.617950\n5.617950 5.617950 0.000000\nRb Li Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Bi\n0.744881 0.255119 0.255119 Br\n0.255119 0.255119 0.744881 Br\n0.255119 0.744881 0.744881 Br\n0.255119 0.744881 0.255119 Br\n0.744881 0.255119 0.744881 Br\n0.744881 0.744881 0.255119 Br\n",
"nsites": 10,
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"elements": [
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],
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"volume": 354.6203095710698,
"volume_molar": 21.355734205917578,
"formula_full": "Rb2 Li1 Bi1 Br6",
"formula_reduced": "Rb2LiBiBr6",
"formula_anonymous": "ABC2D6",
"energy": -34.03387211,
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"spacegroup": 225
},
{
"id": "mp-1227515",
"created_at": "2022-09-04T14:39:05.678554Z",
"structure_string": "Ca2 Ho4 Ge8 O24\n1.0\n7.129361 -7.146030 0.000000\n7.129361 7.146030 0.000000\n0.000000 0.000000 5.095530\nCa Ho Ge O\n2 4 8 24\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.500000 0.500000 Ho\n0.500000 0.000000 0.500000 Ho\n0.750000 0.750000 0.500000 Ho\n0.250000 0.250000 0.500000 Ho\n0.750328 0.020614 0.997161 Ge\n0.249672 0.979386 0.002839 Ge\n0.250328 0.520614 0.002839 Ge\n0.749672 0.479386 0.997161 Ge\n0.020614 0.750328 0.002839 Ge\n0.979386 0.249672 0.997161 Ge\n0.520614 0.250328 0.997161 Ge\n0.479386 0.749672 0.002839 Ge\n0.870292 0.129708 0.151961 O\n0.376271 0.876271 0.165794 O\n0.123729 0.623729 0.165794 O\n0.629708 0.370292 0.151961 O\n0.129708 0.870292 0.848039 O\n0.623729 0.123729 0.834206 O\n0.876271 0.376271 0.834206 O\n0.370292 0.629708 0.848039 O\n0.568702 0.677043 0.253600 O\n0.058537 0.327774 0.260125 O\n0.441463 0.172226 0.260125 O\n0.931298 0.822957 0.253600 O\n0.431298 0.322957 0.746400 O\n0.941463 0.672226 0.739875 O\n0.558537 0.827774 0.739875 O\n0.068702 0.177043 0.746400 O\n0.677043 0.568702 0.746400 O\n0.327774 0.058537 0.739875 O\n0.172226 0.441463 0.739875 O\n0.822957 0.931298 0.746400 O\n0.322957 0.431298 0.253600 O\n0.672226 0.941463 0.260125 O\n0.827774 0.558537 0.260125 O\n0.177043 0.068702 0.253600 O\n",
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"formula_full": "Ca2 Ho4 Ge8 O24",
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{
"id": "mp-1234431",
"created_at": "2022-09-04T14:39:06.235748Z",
"structure_string": "Mg1 Fe3 Ni2 Sb1 P6 O24\n1.0\n8.680400 -0.041729 -0.033151\n4.336658 7.520449 -0.034594\n4.334622 2.490152 7.094147\nMg Fe Ni Sb P O\n1 3 2 1 6 24\ndirect\n0.374803 0.375315 0.377177 Mg\n0.133779 0.133816 0.133369 Fe\n0.254004 0.254204 0.253239 Fe\n0.652226 0.651989 0.651974 Fe\n0.004924 0.005754 0.005808 Ni\n0.509321 0.508999 0.509039 Ni\n0.858346 0.858577 0.859221 Sb\n0.050274 0.747562 0.461558 P\n0.461753 0.050698 0.747821 P\n0.747062 0.462361 0.051727 P\n0.258373 0.555025 0.947904 P\n0.555025 0.948601 0.258242 P\n0.948487 0.257734 0.554788 P\n0.117773 0.305094 0.511866 O\n0.305990 0.511737 0.117221 O\n0.048494 0.900515 0.266776 O\n0.511659 0.117842 0.305950 O\n0.993550 0.845625 0.604662 O\n0.249072 0.605828 0.456818 O\n0.266951 0.048062 0.900400 O\n0.455779 0.249757 0.606477 O\n0.200270 0.393055 0.992649 O\n0.604824 0.455808 0.250623 O\n0.089036 0.752899 0.935725 O\n0.392977 0.993787 0.199859 O\n0.603765 0.995920 0.846285 O\n0.900094 0.267788 0.048513 O\n0.411557 0.583988 0.753185 O\n0.844229 0.604515 -0.000583 O\n0.584230 0.753618 0.410863 O\n0.752840 0.937016 0.088710 O\n0.753620 0.410799 0.583896 O\n0.993841 0.199692 0.392453 O\n0.532575 0.906647 0.656578 O\n0.936357 0.088451 0.752516 O\n0.657283 0.533979 0.906258 O\n0.906733 0.656634 0.530124 O\n",
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"volume": 465.8699855849921,
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"formula_full": "Mg1 Fe3 Ni2 Sb1 P6 O24",
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{
"id": "mp-1047801",
"created_at": "2022-09-04T14:39:06.244784Z",
"structure_string": "Mg2 P6 W6 O26\n1.0\n6.692321 0.000000 0.000000\n0.000000 7.919906 0.000000\n0.000000 1.603582 10.339989\nMg P W O\n2 6 6 26\ndirect\n0.750000 0.396099 0.181595 Mg\n0.250000 0.603901 0.818405 Mg\n0.250000 0.783798 0.508217 P\n0.750000 0.216202 0.491783 P\n0.250000 0.266490 0.765107 P\n0.750000 0.733510 0.234893 P\n0.750000 0.676117 0.896843 P\n0.250000 0.323883 0.103157 P\n0.250000 0.642655 0.206410 W\n0.750000 0.357345 0.793590 W\n0.250000 0.232286 0.434119 W\n0.500000 0.000000 0.000000 W\n0.750000 0.767714 0.565881 W\n0.000000 0.000000 0.000000 W\n0.750000 0.634544 0.754591 O\n0.568653 0.256847 0.397839 O\n0.250000 0.196065 0.639806 O\n0.551744 0.771494 0.910553 O\n0.750000 0.340271 0.592691 O\n0.750000 0.113614 0.897269 O\n0.250000 0.659729 0.407309 O\n0.051744 0.228506 0.089447 O\n0.250000 0.968228 0.436892 O\n0.750000 0.031772 0.563108 O\n0.072779 0.388285 0.784880 O\n0.250000 0.886386 0.102731 O\n0.572779 0.611715 0.215120 O\n0.750000 0.492036 0.977597 O\n0.750000 0.803935 0.360194 O\n0.448256 0.228506 0.089447 O\n0.931347 0.256847 0.397839 O\n0.431347 0.743153 0.602161 O\n0.427221 0.388285 0.784880 O\n0.250000 0.365456 0.245409 O\n0.750000 0.891117 0.123147 O\n0.250000 0.108883 0.876853 O\n0.927221 0.611715 0.215120 O\n0.948256 0.771494 0.910553 O\n0.068653 0.743153 0.602161 O\n0.250000 0.507964 0.022403 O\n",
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"elements": [
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"O"
],
"chemical_system": "Mg-O-P-W",
"density": 5.312908011436249,
"density_atomic": 0.07298659842533158,
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"volume_molar": 8.251022639671184,
"formula_full": "Mg2 P6 W6 O26",
"formula_reduced": "MgP3W3O13",
"formula_anonymous": "AB3C3D13",
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"energy_per_atom": -8.353963479499999,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -289.66853918,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.331000Z",
"spacegroup": 11
},
{
"id": "mp-1099299",
"created_at": "2022-09-04T14:39:06.246067Z",
"structure_string": "Mg6 Cd1 Sn1\n1.0\n3.130515 -5.590514 0.000000\n3.130515 5.590514 0.000000\n0.000000 0.000000 5.209602\nMg Cd Sn\n6 1 1\ndirect\n0.165632 0.336801 0.000000 Mg\n0.663199 0.834368 0.000000 Mg\n0.667210 0.332790 0.000000 Mg\n0.336502 0.170069 0.500000 Mg\n0.829931 0.663498 0.500000 Mg\n0.831544 0.168456 0.500000 Mg\n0.344467 0.655533 0.500000 Cd\n0.161514 0.838486 0.000000 Sn\n",
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],
"chemical_system": "Cd-Mg-Sn",
"density": 3.432668996337232,
"density_atomic": 0.04387204890943289,
"volume": 182.34844733408218,
"volume_molar": 13.726600215166119,
"formula_full": "Mg6 Cd1 Sn1",
"formula_reduced": "Mg6CdSn",
"formula_anonymous": "ABC6",
"energy": -14.97371588,
"energy_per_atom": -1.871714485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -14.97371588,
"band_gap": 0.0,
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"total_magnetization": 0.0011327,
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"updated_at": "2021-11-28T01:34:24.816000Z",
"spacegroup": 38
},
{
"id": "mp-1540546",
"created_at": "2022-09-04T14:39:06.744007Z",
"structure_string": "Rb2 Pb2 F6\n1.0\n6.711313 -0.077208 6.815496\n3.301954 4.745371 3.406284\n0.004466 0.002315 6.821396\nRb Pb F\n2 2 6\ndirect\n0.247165 0.431957 0.537994 Rb\n0.747142 0.431980 0.537840 Rb\n0.983396 0.904095 0.065573 Pb\n0.483390 0.904106 0.065620 Pb\n0.188741 0.419019 0.016391 F\n0.827327 0.780485 0.550461 F\n0.327349 0.780188 0.016601 F\n0.688875 0.419010 0.189072 F\n0.654144 0.953137 0.189986 F\n0.154322 0.953113 0.550524 F\n",
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"elements": [
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"Pb",
"F"
],
"chemical_system": "F-Pb-Rb",
"density": 5.306470235616777,
"density_atomic": 0.04569586978221504,
"volume": 218.83815862701945,
"volume_molar": 13.178741949111194,
"formula_full": "Rb2 Pb2 F6",
"formula_reduced": "RbPbF3",
"formula_anonymous": "ABC3",
"energy": -48.65931515,
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"updated_at": "2021-11-28T01:34:24.360000Z",
"spacegroup": 161
}
]
}