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{
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"results": [
{
"id": "mp-1196037",
"created_at": "2022-09-04T14:40:14.499367Z",
"structure_string": "Zn1 H20 Pd1 C4 N4 O12\n1.0\n7.295736 0.000000 0.000000\n0.000000 7.617635 0.000000\n-3.647868 -3.808817 7.547841\nZn H Pd C N O\n1 20 1 4 4 12\ndirect\n0.000000 0.500000 0.000000 Zn\n0.709394 0.364165 0.178972 H\n0.469578 0.814808 0.178972 H\n0.530422 0.635835 0.821028 H\n0.290606 0.185192 0.821028 H\n0.664958 0.297966 0.313930 H\n0.648972 0.015964 0.313930 H\n0.351028 0.702034 0.686070 H\n0.335042 0.984036 0.686070 H\n0.485061 0.369061 0.183021 H\n0.697960 0.813960 0.183021 H\n0.302040 0.630939 0.816979 H\n0.514939 0.186040 0.816979 H\n0.944934 0.090061 0.892205 H\n0.947271 0.802144 0.892205 H\n0.052729 0.909939 0.107795 H\n0.055066 0.197856 0.107795 H\n0.702658 0.811550 0.622170 H\n0.919512 0.810620 0.622170 H\n0.080488 0.188450 0.377830 H\n0.297343 0.189380 0.377830 H\n0.500000 0.000000 0.000000 Pd\n0.710136 0.317088 0.636140 C\n0.926004 0.319052 0.636140 C\n0.073996 0.682912 0.363860 C\n0.289864 0.680948 0.363860 C\n0.600399 0.291098 0.189534 N\n0.589136 0.898436 0.189534 N\n0.410864 0.708902 0.810466 N\n0.399601 0.101564 0.810466 N\n0.706421 0.391205 0.787634 O\n0.081213 0.396429 0.787634 O\n0.918787 0.608795 0.212366 O\n0.293579 0.603571 0.212366 O\n0.558963 0.243286 0.487783 O\n0.928820 0.244497 0.487783 O\n0.071180 0.756714 0.512217 O\n0.441037 0.755503 0.512217 O\n0.000000 0.218383 0.000000 O\n0.000000 0.781617 0.000000 O\n0.851176 0.851176 0.702352 O\n0.148824 0.148824 0.297648 O\n",
"nsites": 42,
"nelements": 6,
"elements": [
"Zn",
"H",
"Pd",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Pd-Zn",
"density": 1.9319753441926244,
"density_atomic": 0.10012378927559516,
"volume": 419.48072784573844,
"volume_molar": 6.014695212367353,
"formula_full": "Zn1 H20 Pd1 C4 N4 O12",
"formula_reduced": "ZnH20PdC4(NO3)4",
"formula_anonymous": "ABC4D4E12F20",
"energy": -248.93219262,
"energy_per_atom": -5.926956967142857,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -239.24419262,
"band_gap": 3.0881,
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"is_magnetic": false,
"total_magnetization": 0.0030235,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.102000Z",
"spacegroup": 23
},
{
"id": "mp-1351834",
"created_at": "2022-09-04T14:40:14.507929Z",
"structure_string": "Ca6 Sb12 O24\n1.0\n-6.491903 0.000000 0.000000\n3.143507 6.405084 0.000000\n-0.232619 -0.564341 -18.196164\nCa Sb O\n6 12 24\ndirect\n0.875150 0.146684 0.026266 Ca\n0.253591 0.772858 0.347834 Ca\n0.334214 0.158152 0.167470 Ca\n0.902259 0.209001 0.673496 Ca\n0.032829 0.492781 0.509071 Ca\n0.734298 0.918705 0.833486 Ca\n0.839354 0.688228 0.159526 Sb\n0.452661 0.391863 0.361862 Sb\n0.484819 0.429951 0.015677 Sb\n0.326765 0.660765 0.175409 Sb\n0.477331 0.981677 0.550668 Sb\n0.232701 0.912452 0.728813 Sb\n0.941171 0.976084 0.439466 Sb\n0.231132 0.464987 0.834545 Sb\n0.813133 0.125323 0.274439 Sb\n0.676761 0.358847 0.840412 Sb\n0.526884 0.564676 0.646623 Sb\n0.100124 0.776961 0.959403 Sb\n0.622255 0.285537 0.074879 O\n0.370533 0.405035 0.259956 O\n0.227637 0.382934 0.091432 O\n0.724693 0.729743 0.054984 O\n0.253452 0.498133 0.411465 O\n0.063656 0.597989 0.242034 O\n0.253902 0.001620 0.621443 O\n0.487607 0.990070 0.243683 O\n0.966620 0.718332 0.442817 O\n0.163487 0.805728 0.118700 O\n0.220034 0.085349 0.375252 O\n0.927848 0.995972 0.193544 O\n0.072025 0.083704 0.758500 O\n0.637603 0.867314 0.618794 O\n0.217023 0.470169 0.610516 O\n0.564820 0.097744 0.754284 O\n0.807064 0.221014 0.906603 O\n0.718651 0.902186 0.354182 O\n0.960901 0.446240 0.775496 O\n0.724138 0.258175 0.566302 O\n0.149897 0.067057 0.965539 O\n0.836521 0.678995 0.887495 O\n0.470887 0.614388 0.753838 O\n0.323569 0.766578 0.873796 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ca",
"Sb",
"O"
],
"chemical_system": "Ca-O-Sb",
"density": 4.577179286796231,
"density_atomic": 0.055510174958653936,
"volume": 756.6180440123487,
"volume_molar": 10.848715149043427,
"formula_full": "Ca6 Sb12 O24",
"formula_reduced": "Ca(SbO2)2",
"formula_anonymous": "AB2C4",
"energy": -271.91281215000004,
"energy_per_atom": -6.474114575000001,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -255.42481215,
"band_gap": 2.1267,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.48e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.856000Z",
"spacegroup": 1
},
{
"id": "mp-1208920",
"created_at": "2022-09-04T14:40:14.526987Z",
"structure_string": "Sm4 Co2 Pt2 O12\n1.0\n5.840008 0.000000 0.000000\n0.000000 5.426943 0.000000\n0.000000 5.429706 7.786757\nSm Co Pt O\n4 2 2 12\ndirect\n0.428820 0.227793 0.749444 Sm\n0.571180 0.772207 0.250556 Sm\n0.928820 0.772207 0.750556 Sm\n0.071180 0.227793 0.249444 Sm\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.041569 0.363353 0.749975 O\n0.958431 0.636647 0.250025 O\n0.541569 0.636647 0.750025 O\n0.458431 0.363353 0.249975 O\n0.701914 0.871972 0.940519 O\n0.298086 0.128028 0.059481 O\n0.201914 0.128028 0.559481 O\n0.798086 0.871972 0.440519 O\n0.193092 0.744387 0.946407 O\n0.806908 0.255613 0.053593 O\n0.693092 0.255613 0.553593 O\n0.306908 0.744387 0.446407 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sm",
"Co",
"Pt",
"O"
],
"chemical_system": "Co-O-Pt-Sm",
"density": 8.757033222639569,
"density_atomic": 0.0810409776445557,
"volume": 246.78873060638097,
"volume_molar": 7.430982368466732,
"formula_full": "Sm4 Co2 Pt2 O12",
"formula_reduced": "Sm2CoPtO6",
"formula_anonymous": "ABC2D6",
"energy": -155.27572278000002,
"energy_per_atom": -7.763786139000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.75572278,
"band_gap": 1.7723000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.999786,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.471000Z",
"spacegroup": 14
},
{
"id": "mp-1208884",
"created_at": "2022-09-04T14:40:21.152906Z",
"structure_string": "Sm4 Be4 Si2 O14\n1.0\n7.443933 0.000000 0.000000\n0.000000 7.443933 0.000000\n0.000000 0.000000 4.860745\nSm Be Si O\n4 4 2 14\ndirect\n0.160331 0.339669 0.508578 Sm\n0.839669 0.660331 0.508578 Sm\n0.660331 0.160331 0.491422 Sm\n0.339669 0.839669 0.491422 Sm\n0.634915 0.865085 0.961188 Be\n0.365085 0.134915 0.961188 Be\n0.134915 0.634915 0.038812 Be\n0.865085 0.365085 0.038812 Be\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.178582 O\n0.500000 0.000000 0.821418 O\n0.640289 0.859711 0.287388 O\n0.359711 0.140289 0.287388 O\n0.140289 0.640289 0.712612 O\n0.859711 0.359711 0.712612 O\n0.077540 0.835464 0.194111 O\n0.922460 0.164536 0.194111 O\n0.164536 0.077540 0.805889 O\n0.422460 0.335464 0.805889 O\n0.835464 0.922460 0.805889 O\n0.577540 0.664536 0.805889 O\n0.335464 0.577540 0.194111 O\n0.664536 0.422460 0.194111 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sm",
"Be",
"Si",
"O"
],
"chemical_system": "Be-O-Si-Sm",
"density": 5.657428131937498,
"density_atomic": 0.08910529092431568,
"volume": 269.3442751944454,
"volume_molar": 6.758454742171361,
"formula_full": "Sm4 Be4 Si2 O14",
"formula_reduced": "Sm2Be2SiO7",
"formula_anonymous": "AB2C2D7",
"energy": -199.1282299,
"energy_per_atom": -8.297009579166668,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -189.5102299,
"band_gap": 5.1019,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.899000Z",
"spacegroup": 113
},
{
"id": "mp-28914",
"created_at": "2022-09-04T14:40:21.169525Z",
"structure_string": "Cd32 P16 Br24\n1.0\n12.661631 0.000000 0.000000\n0.000000 12.661631 0.000000\n0.000000 0.000000 12.661631\nCd P Br\n32 16 24\ndirect\n0.036124 0.995502 0.254507 Cd\n0.254507 0.036124 0.995502 Cd\n0.995502 0.254507 0.036124 Cd\n0.504498 0.745493 0.536124 Cd\n0.754507 0.463876 0.004498 Cd\n0.004498 0.754507 0.463876 Cd\n0.245493 0.963876 0.495502 Cd\n0.745493 0.536124 0.504498 Cd\n0.495502 0.245493 0.963876 Cd\n0.536124 0.504498 0.745493 Cd\n0.963876 0.495502 0.245493 Cd\n0.463876 0.004498 0.754507 Cd\n0.963876 0.004498 0.745493 Cd\n0.745493 0.963876 0.004498 Cd\n0.004498 0.745493 0.963876 Cd\n0.495502 0.254507 0.463876 Cd\n0.245493 0.536124 0.995502 Cd\n0.995502 0.245493 0.536124 Cd\n0.754507 0.036124 0.504498 Cd\n0.254507 0.463876 0.495502 Cd\n0.504498 0.754507 0.036124 Cd\n0.463876 0.495502 0.254507 Cd\n0.036124 0.504498 0.754507 Cd\n0.536124 0.995502 0.245493 Cd\n0.223494 0.223494 0.223494 Cd\n0.276506 0.776506 0.723494 Cd\n0.723494 0.276506 0.776506 Cd\n0.776506 0.723494 0.276506 Cd\n0.776506 0.776506 0.776506 Cd\n0.723494 0.223494 0.276506 Cd\n0.276506 0.723494 0.223494 Cd\n0.223494 0.276506 0.723494 Cd\n0.109331 0.109331 0.109331 P\n0.390669 0.890669 0.609331 P\n0.609331 0.390669 0.890669 P\n0.890669 0.609331 0.390669 P\n0.890669 0.890669 0.890669 P\n0.609331 0.109331 0.390669 P\n0.390669 0.609331 0.109331 P\n0.109331 0.390669 0.609331 P\n0.449785 0.449785 0.449785 P\n0.050215 0.550215 0.949785 P\n0.949785 0.050215 0.550215 P\n0.550215 0.949785 0.050215 P\n0.550215 0.550215 0.550215 P\n0.949785 0.449785 0.050215 P\n0.050215 0.949785 0.449785 P\n0.449785 0.050215 0.949785 P\n0.183889 0.434269 0.269086 Br\n0.269086 0.183889 0.434269 Br\n0.434269 0.269086 0.183889 Br\n0.065731 0.730914 0.683889 Br\n0.769086 0.316111 0.565731 Br\n0.565731 0.769086 0.316111 Br\n0.230914 0.816111 0.934269 Br\n0.730914 0.683889 0.065731 Br\n0.934269 0.230914 0.816111 Br\n0.683889 0.065731 0.730914 Br\n0.816111 0.934269 0.230914 Br\n0.316111 0.565731 0.769086 Br\n0.816111 0.565731 0.730914 Br\n0.730914 0.816111 0.565731 Br\n0.565731 0.730914 0.816111 Br\n0.934269 0.269086 0.316111 Br\n0.230914 0.683889 0.434269 Br\n0.434269 0.230914 0.683889 Br\n0.769086 0.183889 0.065731 Br\n0.269086 0.316111 0.934269 Br\n0.065731 0.769086 0.183889 Br\n0.316111 0.934269 0.269086 Br\n0.183889 0.065731 0.769086 Br\n0.683889 0.434269 0.230914 Br\n",
"nsites": 72,
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"elements": [
"Cd",
"P",
"Br"
],
"chemical_system": "Br-Cd-P",
"density": 4.916834071619671,
"density_atomic": 0.035470191931085776,
"volume": 2029.8734255480533,
"volume_molar": 16.978032630046886,
"formula_full": "Cd32 P16 Br24",
"formula_reduced": "Cd4P2Br3",
"formula_anonymous": "A2B3C4",
"energy": -204.26758476,
"energy_per_atom": -2.837049788333333,
"energy_above_hull": null,
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"energy_uncorrected": -191.45158476,
"band_gap": 1.3992999999999998,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.298000Z",
"spacegroup": 205
},
{
"id": "mp-1192500",
"created_at": "2022-09-04T14:40:21.260936Z",
"structure_string": "La2 Ni10 H14\n1.0\n2.698038 4.658558 0.000000\n2.698038 -4.658558 0.000000\n0.000242 0.000000 -8.616103\nLa Ni H\n2 10 14\ndirect\n0.000093 0.000097 0.469022 La\n0.000097 0.000093 0.969022 La\n0.002713 0.506717 0.247494 Ni\n0.504247 0.997306 0.247465 Ni\n0.493143 0.495748 0.247492 Ni\n0.506717 0.002713 0.747494 Ni\n0.997306 0.504247 0.747465 Ni\n0.495748 0.493143 0.747492 Ni\n0.666628 0.333173 0.492487 Ni\n0.333173 0.666628 0.992487 Ni\n0.666777 0.333438 0.014707 Ni\n0.333438 0.666777 0.514707 Ni\n0.009770 0.514064 0.438713 H\n0.504365 0.990273 0.438766 H\n0.485813 0.495560 0.438623 H\n0.514064 0.009770 0.938713 H\n0.990273 0.504365 0.938766 H\n0.495560 0.485813 0.938623 H\n0.666730 0.333350 0.679937 H\n0.333350 0.666730 0.179937 H\n0.325461 0.157473 0.210058 H\n0.831590 0.674506 0.210028 H\n0.842520 0.167987 0.210027 H\n0.157473 0.325462 0.710058 H\n0.674506 0.831590 0.710028 H\n0.167987 0.842520 0.710027 H\n",
"nsites": 26,
"nelements": 3,
"elements": [
"La",
"Ni",
"H"
],
"chemical_system": "H-La-Ni",
"density": 6.737928873220801,
"density_atomic": 0.12004191119627936,
"volume": 216.59102009370423,
"volume_molar": 5.016698501370289,
"formula_full": "La2 Ni10 H14",
"formula_reduced": "LaNi5H7",
"formula_anonymous": "AB5C7",
"energy": -123.49001357,
"energy_per_atom": -4.7496159065384616,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:55.079000Z",
"spacegroup": 159
},
{
"id": "mp-864659",
"created_at": "2022-09-04T14:40:35.117822Z",
"structure_string": "Nd2 Ni1 Ir1\n1.0\n0.000000 3.539704 3.539704\n3.539704 0.000000 3.539704\n3.539704 3.539704 0.000000\nNd Ni Ir\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Nd\n0.250000 0.250000 0.250000 Nd\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
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"elements": [
"Nd",
"Ni",
"Ir"
],
"chemical_system": "Ir-Nd-Ni",
"density": 10.097751883329808,
"density_atomic": 0.04509507938679517,
"volume": 88.70147373931196,
"volume_molar": 13.354319011939506,
"formula_full": "Nd2 Ni1 Ir1",
"formula_reduced": "Nd2NiIr",
"formula_anonymous": "ABC2",
"energy": -25.9322559,
"energy_per_atom": -6.483063975,
"energy_above_hull": null,
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"energy_uncorrected": -25.9322559,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.329000Z",
"spacegroup": 225
},
{
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