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{
"id": "mp-1104295",
"created_at": "2022-09-04T14:46:33.768588Z",
"structure_string": "Nd1 Mo6 Se8\n1.0\n4.862917 -4.776910 0.000000\n4.862917 4.776910 0.000000\n0.170493 0.000000 6.814526\nNd Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Nd\n0.764548 0.576873 0.439996 Mo\n0.439996 0.764548 0.576873 Mo\n0.576873 0.439996 0.764548 Mo\n0.235452 0.423127 0.560004 Mo\n0.560004 0.235452 0.423127 Mo\n0.423127 0.560004 0.235452 Mo\n0.759902 0.759902 0.759902 Se\n0.240098 0.240098 0.240098 Se\n0.245208 0.625519 0.877035 Se\n0.877035 0.245208 0.625519 Se\n0.625519 0.877035 0.245208 Se\n0.754792 0.374481 0.122965 Se\n0.122965 0.754792 0.374481 Se\n0.374481 0.122965 0.754792 Se\n",
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"formula_full": "Nd1 Mo6 Se8",
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"spacegroup": 148
},
{
"id": "mp-1104297",
"created_at": "2022-09-04T14:47:01.588068Z",
"structure_string": "Yb3 Ga9 Pd2\n1.0\n-2.153411 4.849220 6.225787\n2.153411 -4.849220 6.225787\n2.153411 4.849220 -6.225787\nYb Ga Pd\n3 9 2\ndirect\n0.500000 0.500000 0.000000 Yb\n0.201686 0.201686 0.000000 Yb\n0.798314 0.798314 0.000000 Yb\n0.083883 0.363855 0.720028 Ga\n0.916117 0.636145 0.279972 Ga\n0.643828 0.363855 0.279972 Ga\n0.356172 0.636145 0.720028 Ga\n0.790179 0.155939 0.634240 Ga\n0.209821 0.844061 0.365760 Ga\n0.521698 0.155939 0.365760 Ga\n0.478302 0.844061 0.634240 Ga\n0.000000 0.500000 0.500000 Ga\n0.820682 0.000000 0.820682 Pd\n0.179318 0.000000 0.179318 Pd\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Ga",
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],
"chemical_system": "Ga-Pd-Yb",
"density": 8.680898990753079,
"density_atomic": 0.05383627107477578,
"volume": 260.04772842745234,
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"formula_full": "Yb3 Ga9 Pd2",
"formula_reduced": "Yb3Ga9Pd2",
"formula_anonymous": "A2B3C9",
"energy": -50.90315514,
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"updated_at": "2021-11-28T01:37:49.904000Z",
"spacegroup": 71
},
{
"id": "mp-1104298",
"created_at": "2022-09-04T14:44:06.011993Z",
"structure_string": "Na2 Ca2 Si2 O8\n1.0\n7.158362 0.000000 0.000000\n0.000000 5.408328 0.000000\n0.000000 2.450139 4.867400\nNa Ca Si O\n2 2 2 8\ndirect\n0.750000 0.719378 0.658622 Na\n0.250000 0.280622 0.341378 Na\n0.500000 0.000000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.250000 0.622836 0.667853 Si\n0.750000 0.377164 0.332147 Si\n0.250000 0.289430 0.766626 O\n0.750000 0.710570 0.233374 O\n0.750000 0.195925 0.667255 O\n0.250000 0.804075 0.332745 O\n0.440279 0.711744 0.784429 O\n0.940279 0.288256 0.215571 O\n0.559721 0.288256 0.215571 O\n0.059721 0.711744 0.784429 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Na",
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-Na-O-Si",
"density": 2.734384534817627,
"density_atomic": 0.07429409870484371,
"volume": 188.4402697395836,
"volume_molar": 8.105813065886721,
"formula_full": "Na2 Ca2 Si2 O8",
"formula_reduced": "NaCaSiO4",
"formula_anonymous": "ABCD4",
"energy": -96.59361483,
"energy_per_atom": -6.899543916428572,
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"updated_at": "2021-11-28T01:36:37.292000Z",
"spacegroup": 11
},
{
"id": "mp-1104300",
"created_at": "2022-09-04T14:45:28.976938Z",
"structure_string": "Hg3 N2 Cl8 O1\n1.0\n0.000000 4.132935 0.000000\n2.206064 0.000000 -8.558082\n-10.664839 -2.066467 0.000000\nHg N Cl O\n3 2 8 1\ndirect\n0.000000 0.000000 0.000000 Hg\n0.827843 0.115336 0.655686 Hg\n0.172157 0.884664 0.344314 Hg\n0.310011 0.592902 0.620022 N\n0.689989 0.407098 0.379978 N\n0.950473 0.725646 0.900946 Cl\n0.049527 0.274354 0.099054 Cl\n0.766777 0.844137 0.533555 Cl\n0.233223 0.155863 0.466445 Cl\n0.890150 0.381866 0.780300 Cl\n0.109850 0.618134 0.219700 Cl\n0.413355 0.045382 0.826711 Cl\n0.586645 0.954618 0.173289 Cl\n0.500000 0.500000 0.000000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"N",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-N-O",
"density": 4.09134046364585,
"density_atomic": 0.03711408120614459,
"volume": 377.2153194966381,
"volume_molar": 16.226026791693762,
"formula_full": "Hg3 N2 Cl8 O1",
"formula_reduced": "Hg3N2Cl8O",
"formula_anonymous": "AB2C3D8",
"energy": -33.11346259,
"energy_per_atom": -2.365247327857143,
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"updated_at": "2021-11-28T01:37:11.084000Z",
"spacegroup": 12
},
{
"id": "mp-1104301",
"created_at": "2022-09-04T14:39:27.671729Z",
"structure_string": "K3 Pb2 Cl8\n1.0\n8.690223 0.000000 0.000000\n4.226565 7.944577 0.000000\n4.322708 2.572522 7.486148\nK Pb Cl\n3 2 8\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 Pb\n0.000000 0.000000 0.500000 Pb\n0.270372 0.232360 0.708704 Cl\n0.729628 0.767640 0.291296 Cl\n0.206767 0.783408 0.294989 Cl\n0.793233 0.216592 0.705011 Cl\n0.763919 0.208190 0.292156 Cl\n0.236081 0.791810 0.707844 Cl\n0.235767 0.200891 0.296816 Cl\n0.764233 0.799109 0.703184 Cl\n",
"nsites": 13,
"nelements": 3,
"elements": [
"K",
"Pb",
"Cl"
],
"chemical_system": "Cl-K-Pb",
"density": 2.619488516296584,
"density_atomic": 0.025152620822025566,
"volume": 516.8447491808171,
"volume_molar": 23.94239869718288,
"formula_full": "K3 Pb2 Cl8",
"formula_reduced": "K3(PbCl4)2",
"formula_anonymous": "A2B3C8",
"energy": -48.80690169,
"energy_per_atom": -3.7543770530769227,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:32.856000Z",
"spacegroup": 2
},
{
"id": "mp-1104302",
"created_at": "2022-09-04T14:48:23.381974Z",
"structure_string": "La2 Ni8 Sn4\n1.0\n-3.885126 -3.885126 3.963221\n-3.885126 3.885126 -3.963221\n3.885126 -3.885126 -3.963221\nLa Ni Sn\n2 8 4\ndirect\n0.500000 0.000000 0.500000 La\n0.500000 0.500000 0.000000 La\n0.723805 0.447827 0.448054 Ni\n0.276195 0.724249 0.724022 Ni\n0.999773 0.947827 0.224022 Ni\n0.000227 0.224249 0.948054 Ni\n0.000227 0.275978 0.552173 Ni\n0.999773 0.551946 0.275751 Ni\n0.276195 0.051946 0.052173 Ni\n0.723805 0.775978 0.775751 Ni\n0.318429 0.409214 0.409214 Sn\n0.681571 0.090786 0.090786 Sn\n0.000000 0.909214 0.590786 Sn\n0.000000 0.590786 0.909214 Sn\n",
"nsites": 14,
"nelements": 3,
"elements": [
"La",
"Ni",
"Sn"
],
"chemical_system": "La-Ni-Sn",
"density": 8.481491240043876,
"density_atomic": 0.05850723006980119,
"volume": 239.28666565307407,
"volume_molar": 10.292985589670497,
"formula_full": "La2 Ni8 Sn4",
"formula_reduced": "La(Ni2Sn)2",
"formula_anonymous": "AB2C4",
"energy": -78.21671961,
"energy_per_atom": -5.586908543571428,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:42.415000Z",
"spacegroup": 140
},
{
"id": "mp-1104303",
"created_at": "2022-09-04T14:40:04.980273Z",
"structure_string": "La9 Ir6\n1.0\n6.292974 -4.489513 0.000000\n6.292974 4.489513 0.000000\n3.090080 0.000000 7.085807\nLa Ir\n9 6\ndirect\n0.000000 0.000000 0.000000 La\n0.798459 0.798459 0.798459 La\n0.201541 0.201541 0.201541 La\n0.163027 0.391467 0.668401 La\n0.668401 0.163027 0.391467 La\n0.391467 0.668401 0.163027 La\n0.836973 0.608533 0.331599 La\n0.331599 0.836973 0.608533 La\n0.608533 0.331599 0.836973 La\n0.959391 0.162044 0.588467 Ir\n0.588467 0.959391 0.162044 Ir\n0.162044 0.588467 0.959391 Ir\n0.040609 0.837956 0.411533 Ir\n0.411533 0.040609 0.837956 Ir\n0.837956 0.411533 0.040609 Ir\n",
"nsites": 15,
"nelements": 2,
"elements": [
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"Ir"
],
"chemical_system": "Ir-La",
"density": 9.968043530353047,
"density_atomic": 0.037464226762573896,
"volume": 400.3819455573213,
"volume_molar": 16.07437622605897,
"formula_full": "La9 Ir6",
"formula_reduced": "La3Ir2",
"formula_anonymous": "A2B3",
"energy": -107.77320459,
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"updated_at": "2021-11-28T01:34:47.726000Z",
"spacegroup": 148
},
{
"id": "mp-1104305",
"created_at": "2022-09-04T14:45:19.970246Z",
"structure_string": "Pr4 Fe3 B6\n1.0\n-2.711416 -4.696310 0.000000\n-5.422832 0.000000 0.000000\n-2.711416 -1.565437 -7.633140\nPr Fe B\n4 3 6\ndirect\n0.742947 0.742947 0.771158 Pr\n0.257053 0.257053 0.228842 Pr\n0.589339 0.589339 0.231984 Pr\n0.410661 0.410661 0.768016 Pr\n0.000000 0.000000 0.000000 Fe\n0.882825 0.882825 0.351524 Fe\n0.117175 0.117175 0.648476 Fe\n0.500000 0.166572 0.500000 B\n0.833428 0.500000 0.500000 B\n0.166572 0.833428 0.500000 B\n0.166572 0.500000 0.500000 B\n0.833428 0.166572 0.500000 B\n0.500000 0.833428 0.500000 B\n",
"nsites": 13,
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"elements": [
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"Fe",
"B"
],
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"density": 6.799755093450652,
"density_atomic": 0.06687398718413853,
"volume": 194.39546746636034,
"volume_molar": 9.005206678372481,
"formula_full": "Pr4 Fe3 B6",
"formula_reduced": "Pr4(FeB2)3",
"formula_anonymous": "A3B4C6",
"energy": -88.06538018,
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"updated_at": "2021-11-28T01:36:56.163000Z",
"spacegroup": 166
},
{
"id": "mp-1104306",
"created_at": "2022-09-04T14:40:54.290545Z",
"structure_string": "Rb3 Se2 O8\n1.0\n7.852005 -3.091763 0.000000\n7.852005 3.091763 0.000000\n6.634609 0.000000 5.214877\nRb Se O\n3 2 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.796355 0.796355 0.796355 Rb\n0.203645 0.203645 0.203645 Rb\n0.590951 0.590951 0.590951 Se\n0.409049 0.409049 0.409049 Se\n0.283949 0.729353 0.283949 O\n0.283949 0.283949 0.729353 O\n0.729353 0.283949 0.283949 O\n0.716051 0.270647 0.716051 O\n0.716051 0.716051 0.270647 O\n0.270647 0.716051 0.716051 O\n0.664004 0.664004 0.664004 O\n0.335996 0.335996 0.335996 O\n",
"nsites": 13,
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"elements": [
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"O"
],
"chemical_system": "O-Rb-Se",
"density": 3.556663426728154,
"density_atomic": 0.051343151680273494,
"volume": 253.1983248896409,
"volume_molar": 11.729199636012531,
"formula_full": "Rb3 Se2 O8",
"formula_reduced": "Rb3(SeO4)2",
"formula_anonymous": "A2B3C8",
"energy": -70.17773926,
"energy_per_atom": -5.398287635384615,
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"updated_at": "2021-11-28T01:35:00.009000Z",
"spacegroup": 166
},
{
"id": "mp-1104307",
"created_at": "2022-09-04T14:43:04.392487Z",
"structure_string": "La6 Sb2 O6\n1.0\n0.000000 -4.118972 0.000000\n-6.960933 -2.059486 0.000000\n-1.042786 -2.059486 -10.883577\nLa Sb O\n6 2 6\ndirect\n0.380385 0.794594 0.444636 La\n0.619615 0.205406 0.555364 La\n0.372111 0.356736 0.899042 La\n0.627889 0.643264 0.100958 La\n0.845489 0.102287 0.206734 La\n0.154511 0.897713 0.793266 La\n0.877758 0.562405 0.682079 Sb\n0.122242 0.437595 0.317921 Sb\n0.810423 0.968468 0.410685 O\n0.189577 0.031532 0.589315 O\n0.563717 0.074002 0.798563 O\n0.436283 0.925998 0.201437 O\n0.838235 0.310907 0.012623 O\n0.161765 0.689093 0.987377 O\n",
"nsites": 14,
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"elements": [
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"Sb",
"O"
],
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"density": 6.241663635171639,
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"volume": 312.0527020989393,
"volume_molar": 13.423037832701139,
"formula_full": "La6 Sb2 O6",
"formula_reduced": "La3SbO3",
"formula_anonymous": "AB3C3",
"energy": -111.98176818,
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"spacegroup": 12
},
{
"id": "mp-1104308",
"created_at": "2022-09-04T14:43:54.940918Z",
"structure_string": "Tm2 Fe8 Ge4\n1.0\n7.071195 0.000000 0.000000\n0.000000 7.318760 0.000000\n0.000000 0.000000 3.890965\nTm Fe Ge\n2 8 4\ndirect\n0.500000 0.500000 0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.856045 0.402117 0.500000 Fe\n0.143955 0.597883 0.500000 Fe\n0.643955 0.902117 0.000000 Fe\n0.356045 0.097883 0.000000 Fe\n0.586989 0.146280 0.500000 Fe\n0.413011 0.853720 0.500000 Fe\n0.913011 0.646280 0.000000 Fe\n0.086989 0.353720 0.000000 Fe\n0.278775 0.290918 0.500000 Ge\n0.721225 0.709082 0.500000 Ge\n0.221225 0.790918 0.000000 Ge\n0.778775 0.209082 0.000000 Ge\n",
"nsites": 14,
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"elements": [
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"density": 8.86637369766682,
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"volume": 201.3666958156471,
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"formula_full": "Tm2 Fe8 Ge4",
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"energy": -99.39286892,
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"spacegroup": 58
},
{
"id": "mp-1104310",
"created_at": "2022-09-04T14:42:53.294723Z",
"structure_string": "Tb3 Ga8 Au3\n1.0\n-2.181289 4.808588 6.433942\n2.181289 -4.808588 6.433942\n2.181289 4.808588 -6.433942\nTb Ga Au\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Tb\n0.196816 0.196816 0.000000 Tb\n0.803184 0.803184 0.000000 Tb\n0.075760 0.357366 0.718394 Ga\n0.924240 0.642634 0.281606 Ga\n0.638972 0.357366 0.281606 Ga\n0.361028 0.642634 0.718394 Ga\n0.788846 0.159514 0.629332 Ga\n0.211154 0.840486 0.370668 Ga\n0.530182 0.159514 0.370668 Ga\n0.469818 0.840486 0.629332 Ga\n0.000000 0.500000 0.500000 Au\n0.798651 0.000000 0.798651 Au\n0.201349 0.000000 0.201349 Au\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Tb",
"Ga",
"Au"
],
"chemical_system": "Au-Ga-Tb",
"density": 9.999019348350366,
"density_atomic": 0.0518632974054946,
"volume": 269.9404145197445,
"volume_molar": 11.61156552179035,
"formula_full": "Tb3 Ga8 Au3",
"formula_reduced": "Tb3Ga8Au3",
"formula_anonymous": "A3B3C8",
"energy": -55.7472087,
"energy_per_atom": -3.9819434785714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.7472087,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.89e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.681000Z",
"spacegroup": 71
}
]
}