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"results": [
{
"id": "mp-1233580",
"created_at": "2022-09-04T14:39:11.532694Z",
"structure_string": "Ca1 Mn9 Cd1 O10\n1.0\n-4.653368 2.333931 2.615548\n1.313875 -5.770539 6.998300\n4.700706 3.178594 1.856701\nCa Mn Cd O\n1 9 1 10\ndirect\n0.614660 0.298359 0.333989 Ca\n0.463723 0.618146 0.228758 Mn\n0.017099 0.040863 0.880549 Mn\n0.473085 0.839251 0.615916 Mn\n0.930228 0.670956 0.120112 Mn\n0.129955 0.142758 0.380851 Mn\n0.505730 0.166513 0.833114 Mn\n0.404279 0.509554 0.712898 Mn\n0.908888 0.397245 0.840426 Mn\n0.961525 0.707648 0.633091 Mn\n0.612648 0.931149 0.209064 Cd\n0.809178 0.129261 0.134968 O\n0.679635 0.491565 0.045588 O\n0.815423 0.203739 0.677535 O\n0.695575 0.538475 0.544152 O\n0.325157 0.132540 0.121149 O\n0.212803 0.676950 0.443805 O\n0.816120 0.831994 0.849716 O\n0.256238 0.992766 0.665194 O\n0.324159 0.311018 0.568084 O\n0.162939 0.572375 0.934850 O\n",
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{
"id": "mp-1208135",
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"structure_string": "Tm12 Fe2 Pb3\n1.0\n-4.793789 4.793789 4.928011\n4.793789 -4.793789 4.928011\n4.793789 4.793789 -4.928011\nTm Fe Pb\n12 2 3\ndirect\n0.460350 0.215210 0.245140 Tm\n0.539650 0.784790 0.754860 Tm\n0.970070 0.215210 0.754860 Tm\n0.215210 0.970070 0.754860 Tm\n0.029930 0.784790 0.245140 Tm\n0.784790 0.029930 0.245140 Tm\n0.215210 0.460350 0.245140 Tm\n0.784790 0.539650 0.754860 Tm\n0.304977 0.304977 0.609953 Tm\n0.695023 0.695023 0.390047 Tm\n0.304977 0.695023 0.000000 Tm\n0.695023 0.304977 0.000000 Tm\n0.388544 0.388544 0.000000 Fe\n0.611456 0.611456 0.000000 Fe\n0.500000 0.000000 0.500000 Pb\n0.000000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 17,
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"elements": [
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"density": 10.119229410827815,
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"volume": 452.990911731353,
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"formula_full": "Tm12 Fe2 Pb3",
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"formula_anonymous": "A2B3C12",
"energy": -85.69087215,
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"updated_at": "2021-11-28T01:34:37.489000Z",
"spacegroup": 139
},
{
"id": "mp-1219397",
"created_at": "2022-09-04T14:39:11.568728Z",
"structure_string": "Sm8 Ga48 Cu3\n1.0\n6.105012 0.000000 0.000000\n0.000000 6.105012 0.000000\n0.000000 0.000000 30.726652\nSm Ga Cu\n8 48 3\ndirect\n0.750000 0.250000 0.124057 Sm\n0.750000 0.250000 0.622844 Sm\n0.250000 0.750000 0.123492 Sm\n0.250000 0.750000 0.622795 Sm\n0.250000 0.750000 0.377205 Sm\n0.250000 0.750000 0.876508 Sm\n0.750000 0.250000 0.377156 Sm\n0.750000 0.250000 0.875943 Sm\n0.500818 0.000818 0.457102 Ga\n0.509490 0.009490 0.958557 Ga\n0.000723 0.999277 0.457107 Ga\n0.992987 0.007013 0.958406 Ga\n0.499277 0.500723 0.457107 Ga\n0.507013 0.492987 0.958406 Ga\n0.999182 0.499182 0.457102 Ga\n0.990510 0.490510 0.958557 Ga\n0.507013 0.007013 0.041594 Ga\n0.499277 0.999277 0.542893 Ga\n0.990510 0.009490 0.041443 Ga\n0.999182 0.000818 0.542898 Ga\n0.509490 0.490510 0.041443 Ga\n0.500818 0.499182 0.542898 Ga\n0.992987 0.492987 0.041594 Ga\n0.000723 0.500723 0.542893 Ga\n0.571792 0.071792 0.213223 Ga\n0.572472 0.072472 0.713194 Ga\n0.072550 0.927450 0.213242 Ga\n0.072724 0.927276 0.713192 Ga\n0.427450 0.572550 0.213242 Ga\n0.427276 0.572724 0.713192 Ga\n0.928208 0.428208 0.213223 Ga\n0.927528 0.427528 0.713194 Ga\n0.427276 0.927276 0.286808 Ga\n0.427450 0.927450 0.786758 Ga\n0.927528 0.072472 0.286806 Ga\n0.928208 0.071792 0.786777 Ga\n0.572472 0.427528 0.286806 Ga\n0.571792 0.428208 0.786777 Ga\n0.072724 0.572724 0.286808 Ga\n0.072550 0.572550 0.786758 Ga\n0.250000 0.250000 0.089158 Ga\n0.250000 0.250000 0.589760 Ga\n0.750000 0.750000 0.089158 Ga\n0.750000 0.750000 0.589760 Ga\n0.750000 0.750000 0.410240 Ga\n0.750000 0.750000 0.910842 Ga\n0.250000 0.250000 0.410240 Ga\n0.250000 0.250000 0.910842 Ga\n0.250000 0.250000 0.168610 Ga\n0.250000 0.250000 0.668795 Ga\n0.750000 0.750000 0.168610 Ga\n0.750000 0.750000 0.668795 Ga\n0.750000 0.750000 0.331205 Ga\n0.750000 0.750000 0.831390 Ga\n0.250000 0.250000 0.331205 Ga\n0.250000 0.250000 0.831390 Ga\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.000000 Cu\n0.250000 0.750000 0.500000 Cu\n",
"nsites": 59,
"nelements": 3,
"elements": [
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"Ga",
"Cu"
],
"chemical_system": "Cu-Ga-Sm",
"density": 6.87320810275313,
"density_atomic": 0.05151856124522222,
"volume": 1145.2183169317757,
"volume_molar": 11.689264246599059,
"formula_full": "Sm8 Ga48 Cu3",
"formula_reduced": "Sm8(Ga16Cu)3",
"formula_anonymous": "A3B8C48",
"energy": -214.8888016,
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"updated_at": "2021-11-28T01:34:39.983000Z",
"spacegroup": 111
},
{
"id": "mp-865359",
"created_at": "2022-09-04T14:39:11.797866Z",
"structure_string": "Tm2 Mg1 In1\n1.0\n0.000000 3.713162 3.713162\n3.713162 0.000000 3.713162\n3.713162 3.713162 0.000000\nTm Mg In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tm\n0.750000 0.750000 0.750000 Tm\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 In\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "In-Mg-Tm",
"density": 7.7356707548798385,
"density_atomic": 0.03906594225531414,
"volume": 102.39097712934034,
"volume_molar": 15.415321920670706,
"formula_full": "Tm2 Mg1 In1",
"formula_reduced": "Tm2MgIn",
"formula_anonymous": "ABC2",
"energy": -14.44023274,
"energy_per_atom": -3.610058185,
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"updated_at": "2021-11-28T01:34:43.108000Z",
"spacegroup": 225
},
{
"id": "mp-1218348",
"created_at": "2022-09-04T14:39:11.513021Z",
"structure_string": "Sr4 Cu2 Mo1 W1 O12\n1.0\n5.508300 0.000000 0.000000\n0.000000 5.508300 0.000000\n0.000000 0.000000 8.515967\nSr Cu Mo W O\n4 2 1 1 12\ndirect\n0.500000 0.000000 0.251052 Sr\n0.000000 0.500000 0.748948 Sr\n0.000000 0.500000 0.251052 Sr\n0.500000 0.000000 0.748948 Sr\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Mo\n0.000000 0.000000 0.000000 W\n0.000000 0.000000 0.229358 O\n0.500000 0.500000 0.728920 O\n0.500000 0.500000 0.271080 O\n0.000000 0.000000 0.770642 O\n0.703472 0.789952 0.500000 O\n0.202906 0.290301 0.000000 O\n0.797094 0.709699 0.000000 O\n0.296528 0.210048 0.500000 O\n0.709699 0.202906 0.000000 O\n0.210048 0.703472 0.500000 O\n0.789952 0.296528 0.500000 O\n0.290301 0.797094 0.000000 O\n",
"nsites": 20,
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"elements": [
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"Cu",
"Mo",
"W",
"O"
],
"chemical_system": "Cu-Mo-O-Sr-W",
"density": 6.101040850281458,
"density_atomic": 0.07740354567824471,
"volume": 258.38609620206665,
"volume_molar": 7.780187208778734,
"formula_full": "Sr4 Cu2 Mo1 W1 O12",
"formula_reduced": "Sr4Cu2MoWO12",
"formula_anonymous": "ABC2D4E12",
"energy": -146.45679805999998,
"energy_per_atom": -7.322839902999999,
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"spacegroup": 83
},
{
"id": "mp-1563",
"created_at": "2022-09-04T14:39:11.531449Z",
"structure_string": "Ca2 Si2\n1.0\n2.280016 -5.352669 0.000000\n2.280016 5.352669 0.000000\n0.000000 0.000000 3.901522\nCa Si\n2 2\ndirect\n0.138633 0.861367 0.250000 Ca\n0.861367 0.138633 0.750000 Ca\n0.430956 0.569044 0.250000 Si\n0.569044 0.430956 0.750000 Si\n",
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"density": 2.3771612189373754,
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"volume": 95.22968300550166,
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"formula_full": "Ca2 Si2",
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"energy": -16.873698230000002,
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"spacegroup": 63
},
{
"id": "mp-1096395",
"created_at": "2022-09-04T14:39:11.549028Z",
"structure_string": "Li1 Mg1 Pb2\n1.0\n-5.603100 6.099543 8.680429\n5.603100 -6.099543 8.680429\n5.603100 6.099543 -8.680429\nLi Mg Pb\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Mg\n0.000000 0.247882 0.247882 Pb\n0.000000 0.752118 0.752118 Pb\n",
"nsites": 4,
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"volume": 1186.6614972037178,
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"formula_full": "Li1 Mg1 Pb2",
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{
"id": "mp-28075",
"created_at": "2022-09-04T14:39:11.558409Z",
"structure_string": "K2 Ti2 O5\n1.0\n1.903486 5.762372 0.000000\n-1.903486 5.762372 0.000000\n0.000000 1.111730 6.638340\nK Ti O\n2 2 5\ndirect\n0.401296 0.401296 0.351894 K\n0.598704 0.598704 0.648106 K\n0.147379 0.147379 0.091827 Ti\n0.852621 0.852621 0.908173 Ti\n0.322097 0.322097 0.989161 O\n0.677903 0.677903 0.010839 O\n0.125662 0.125662 0.352613 O\n0.874338 0.874338 0.647387 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 9,
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"formula_full": "K2 Ti2 O5",
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"energy": -70.31260608000001,
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{
"id": "mp-26949",
"created_at": "2022-09-04T14:39:11.562830Z",
"structure_string": "Li2 Sn4 P10 O30\n1.0\n9.854211 0.000000 0.000000\n0.000000 5.547714 0.000000\n0.000000 5.270693 12.418731\nLi Sn P O\n2 4 10 30\ndirect\n0.983165 0.080022 0.476213 Li\n0.016835 0.080022 0.976213 Li\n0.310882 0.028168 0.087071 Sn\n0.306446 0.964949 0.418818 Sn\n0.689118 0.028168 0.587071 Sn\n0.693554 0.964949 0.918818 Sn\n0.805390 0.333479 0.081941 P\n0.538612 0.457219 0.146889 P\n0.998475 0.011506 0.250523 P\n0.540365 0.536160 0.352986 P\n0.810232 0.663849 0.415719 P\n0.194610 0.333479 0.581941 P\n0.461388 0.457219 0.646889 P\n0.001525 0.011506 0.750523 P\n0.459635 0.536160 0.852986 P\n0.189768 0.663849 0.915719 P\n0.834831 0.155891 0.024159 O\n0.823307 0.624410 0.021355 O\n0.538966 0.723492 0.055107 O\n0.652334 0.269836 0.127875 O\n0.080687 0.956118 0.168519 O\n0.406940 0.309457 0.172770 O\n0.892265 0.249469 0.191010 O\n0.602106 0.488161 0.251261 O\n0.898848 0.759686 0.306761 O\n0.411015 0.690352 0.323901 O\n0.066418 0.078417 0.336220 O\n0.657242 0.721576 0.369099 O\n0.538501 0.275404 0.447710 O\n0.832039 0.370848 0.471916 O\n0.833345 0.836131 0.476579 O\n0.165169 0.155891 0.524159 O\n0.176693 0.624410 0.521355 O\n0.461034 0.723492 0.555107 O\n0.347666 0.269836 0.627875 O\n0.919313 0.956118 0.668519 O\n0.593060 0.309457 0.672770 O\n0.107735 0.249469 0.691010 O\n0.397894 0.488161 0.751261 O\n0.101152 0.759686 0.806761 O\n0.588985 0.690352 0.823901 O\n0.933582 0.078417 0.836220 O\n0.342758 0.721576 0.869099 O\n0.461499 0.275404 0.947710 O\n0.167961 0.370848 0.971916 O\n0.166655 0.836131 0.976579 O\n",
"nsites": 46,
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"elements": [
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"formula_full": "Li2 Sn4 P10 O30",
"formula_reduced": "LiSn2(PO3)5",
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{
"id": "mp-1579",
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"structure_string": "Er1 C2\n1.0\n-1.812858 1.812858 3.074088\n1.812858 -1.812858 3.074088\n1.812858 1.812858 -3.074088\nEr C\n1 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.606147 0.606147 0.000000 C\n0.393853 0.393853 0.000000 C\n",
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{
"id": "mp-1028040",
"created_at": "2022-09-04T14:39:11.572879Z",
"structure_string": "Y1 Mg14 Cr1\n1.0\n6.454457 0.049577 0.000000\n-3.184294 5.515358 0.000000\n0.000000 0.000000 10.303175\nY Mg Cr\n1 14 1\ndirect\n0.162369 0.331184 0.125000 Y\n0.166406 0.333203 0.625000 Mg\n0.165439 0.832719 0.625000 Mg\n0.659188 0.321943 0.125000 Mg\n0.666541 0.334455 0.625000 Mg\n0.659188 0.837244 0.125000 Mg\n0.666541 0.832085 0.625000 Mg\n0.333750 0.161875 0.376106 Mg\n0.333750 0.161875 0.873894 Mg\n0.333750 0.671876 0.376106 Mg\n0.333750 0.671876 0.873894 Mg\n0.832993 0.166497 0.381260 Mg\n0.832993 0.166497 0.868740 Mg\n0.840224 0.670113 0.366013 Mg\n0.840224 0.670113 0.883987 Mg\n0.172895 0.836447 0.125000 Cr\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Cr"
],
"chemical_system": "Cr-Mg-Y",
"density": 2.1688185283342234,
"density_atomic": 0.04343039685513945,
"volume": 368.4055674961349,
"volume_molar": 13.866188651433783,
"formula_full": "Y1 Mg14 Cr1",
"formula_reduced": "YMg14Cr",
"formula_anonymous": "ABC14",
"energy": -37.47302592,
"energy_per_atom": -2.34206412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.47302592,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1274553,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.065000Z",
"spacegroup": 38
},
{
"id": "mp-1221062",
"created_at": "2022-09-04T14:39:06.897513Z",
"structure_string": "Na1 Nd3 Ti3 Mn1 O12\n1.0\n5.499195 0.000000 0.000000\n0.012090 5.656948 0.000000\n0.032851 0.017159 7.885426\nNa Nd Ti Mn O\n1 3 3 1 12\ndirect\n0.497258 0.481868 0.249795 Na\n0.017041 0.949638 0.241615 Nd\n0.512514 0.550893 0.762916 Nd\n0.988599 0.051298 0.754506 Nd\n0.498357 0.021090 0.503802 Ti\n0.009893 0.511686 0.491451 Ti\n0.503607 0.004210 0.016336 Ti\n0.004033 0.495806 0.006750 Mn\n0.587411 0.023113 0.253804 O\n0.916462 0.518494 0.266886 O\n0.413663 0.971889 0.738663 O\n0.093895 0.472249 0.734175 O\n0.784599 0.804147 0.952892 O\n0.707510 0.272940 0.555983 O\n0.203987 0.197230 0.459679 O\n0.311249 0.720506 0.039027 O\n0.204607 0.177011 0.030355 O\n0.270076 0.723721 0.453331 O\n0.776420 0.780696 0.549060 O\n0.698819 0.271513 0.938975 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Na",
"Nd",
"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-Na-Nd-O-Ti",
"density": 5.728489056433703,
"density_atomic": 0.0815311425869986,
"volume": 245.30503762606793,
"volume_molar": 7.386307328606387,
"formula_full": "Na1 Nd3 Ti3 Mn1 O12",
"formula_reduced": "NaNd3Ti3MnO12",
"formula_anonymous": "ABC3D3E12",
"energy": -175.88603215,
"energy_per_atom": -8.7943016075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.97403215,
"band_gap": 1.0561999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0172513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.519000Z",
"spacegroup": 1
}
]
}