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{
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"results": [
{
"id": "mp-1808",
"created_at": "2022-09-04T14:42:55.712616Z",
"structure_string": "Ti16 Ni8\n1.0\n0.000000 5.637488 5.637488\n5.637488 0.000000 5.637488\n5.637488 5.637488 0.000000\nTi Ni\n16 8\ndirect\n0.125000 0.625000 0.625000 Ti\n0.625000 0.125000 0.625000 Ti\n0.625000 0.625000 0.125000 Ti\n0.625000 0.625000 0.625000 Ti\n0.812621 0.812621 0.187379 Ti\n0.187379 0.187379 0.812621 Ti\n0.812621 0.187379 0.812621 Ti\n0.187379 0.812621 0.187379 Ti\n0.187379 0.812621 0.812621 Ti\n0.812621 0.187379 0.187379 Ti\n0.437379 0.437379 0.062621 Ti\n0.062621 0.062621 0.437379 Ti\n0.437379 0.062621 0.437379 Ti\n0.062621 0.437379 0.062621 Ti\n0.062621 0.437379 0.437379 Ti\n0.437379 0.062621 0.062621 Ti\n0.765444 0.411519 0.411519 Ni\n0.411519 0.765444 0.411519 Ni\n0.411519 0.411519 0.765444 Ni\n0.411519 0.411519 0.411519 Ni\n0.484556 0.838481 0.838481 Ni\n0.838481 0.484556 0.838481 Ni\n0.838481 0.838481 0.484556 Ni\n0.838481 0.838481 0.838481 Ni\n",
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"formula_full": "Ti16 Ni8",
"formula_reduced": "Ti2Ni",
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"updated_at": "2021-11-28T01:35:55.754000Z",
"spacegroup": 227
},
{
"id": "mp-1111523",
"created_at": "2022-09-04T14:42:55.719172Z",
"structure_string": "Na2 Tm1 Ag1 Cl6\n1.0\n0.000000 5.282683 5.282683\n5.282683 0.000000 5.282683\n5.282683 5.282683 0.000000\nNa Tm Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Ag\n0.755624 0.244376 0.244376 Cl\n0.244376 0.244376 0.755624 Cl\n0.244376 0.755624 0.755624 Cl\n0.244376 0.755624 0.244376 Cl\n0.755624 0.244376 0.755624 Cl\n0.755624 0.755624 0.244376 Cl\n",
"nsites": 10,
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"elements": [
"Na",
"Tm",
"Ag",
"Cl"
],
"chemical_system": "Ag-Cl-Na-Tm",
"density": 3.0158857376922485,
"density_atomic": 0.033916134788761085,
"volume": 294.84491856995857,
"volume_molar": 17.755976019990282,
"formula_full": "Na2 Tm1 Ag1 Cl6",
"formula_reduced": "Na2TmAgCl6",
"formula_anonymous": "ABC2D6",
"energy": -40.55841053,
"energy_per_atom": -4.055841053,
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"total_magnetization": 1.62e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.539000Z",
"spacegroup": 225
},
{
"id": "mp-1197907",
"created_at": "2022-09-04T14:42:55.722186Z",
"structure_string": "W16 Br40\n1.0\n11.238358 0.000000 0.000000\n0.000000 9.538500 0.000000\n0.000000 4.463865 17.998497\nW Br\n16 40\ndirect\n0.245174 0.840435 0.612222 W\n0.745174 0.159565 0.887778 W\n0.754826 0.159565 0.387778 W\n0.254826 0.840435 0.112222 W\n0.301392 0.574281 0.635280 W\n0.801392 0.425719 0.864720 W\n0.698608 0.425719 0.364720 W\n0.198608 0.574281 0.135280 W\n0.605238 0.346797 0.809155 W\n0.105238 0.653203 0.690845 W\n0.394762 0.653203 0.190845 W\n0.894762 0.346797 0.309155 W\n0.109715 0.624306 0.556896 W\n0.609715 0.375694 0.943104 W\n0.890285 0.375694 0.443104 W\n0.390285 0.624306 0.056896 W\n0.815267 0.304429 0.748453 Br\n0.315267 0.695571 0.751547 Br\n0.184733 0.695571 0.251547 Br\n0.684733 0.304429 0.248453 Br\n0.564775 0.071704 0.823259 Br\n0.064775 0.928296 0.676741 Br\n0.435225 0.928296 0.176741 Br\n0.935225 0.071704 0.323259 Br\n0.447855 0.772812 0.563790 Br\n0.947855 0.227188 0.936210 Br\n0.552145 0.227188 0.436210 Br\n0.052145 0.772812 0.063790 Br\n0.677357 0.615241 0.767987 Br\n0.177357 0.384759 0.732013 Br\n0.322643 0.384759 0.232013 Br\n0.822643 0.615241 0.267987 Br\n0.910390 0.680406 0.613581 Br\n0.410390 0.319594 0.886419 Br\n0.089610 0.319594 0.386419 Br\n0.589610 0.680406 0.113581 Br\n0.152402 0.891633 0.484634 Br\n0.652402 0.108367 0.015366 Br\n0.847598 0.108367 0.515366 Br\n0.347598 0.891633 0.984634 Br\n0.294063 0.520614 0.504233 Br\n0.794063 0.479386 0.995767 Br\n0.705937 0.479386 0.495767 Br\n0.205937 0.520614 0.004233 Br\n0.490948 0.395670 0.675999 Br\n0.990948 0.604330 0.824001 Br\n0.509052 0.604330 0.324001 Br\n0.009052 0.395670 0.175999 Br\n0.347356 0.073072 0.623585 Br\n0.847356 0.926928 0.876415 Br\n0.652644 0.926928 0.376415 Br\n0.152644 0.073072 0.123585 Br\n0.020713 0.363409 0.576559 Br\n0.520713 0.636591 0.923441 Br\n0.979287 0.636591 0.423441 Br\n0.479287 0.363409 0.076559 Br\n",
"nsites": 56,
"nelements": 2,
"elements": [
"W",
"Br"
],
"chemical_system": "Br-W",
"density": 5.282366038136626,
"density_atomic": 0.029024773575269655,
"volume": 1929.3862828860924,
"volume_molar": 20.748278171345053,
"formula_full": "W16 Br40",
"formula_reduced": "W2Br5",
"formula_anonymous": "A2B5",
"energy": -320.64374318,
"energy_per_atom": -5.725781128214286,
"energy_above_hull": null,
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"energy_uncorrected": -299.28374318,
"band_gap": 0.8696,
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"is_magnetic": false,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.404000Z",
"spacegroup": 14
},
{
"id": "mp-1519537",
"created_at": "2022-09-04T14:42:55.727748Z",
"structure_string": "Ba2 Sr2 Ce4 O12\n1.0\n-6.168637 0.000000 0.006775\n0.007801 0.000000 -6.249252\n0.000000 -8.773002 0.000000\nBa Sr Ce O\n2 2 4 12\ndirect\n0.007932 0.034628 0.750000 Ba\n0.992068 0.965372 0.250000 Ba\n0.509592 0.461918 0.250000 Sr\n0.490408 0.538082 0.750000 Sr\n0.000000 0.500000 0.000000 Ce\n0.500000 0.000000 0.000000 Ce\n0.000000 0.500000 0.500000 Ce\n0.500000 0.000000 0.500000 Ce\n0.418780 0.046790 0.250000 O\n0.896795 0.481956 0.750000 O\n0.581220 0.953210 0.750000 O\n0.103205 0.518044 0.250000 O\n0.208955 0.790051 0.956507 O\n0.704900 0.704939 0.054345 O\n0.791045 0.209949 0.456507 O\n0.295100 0.295061 0.554345 O\n0.791045 0.209949 0.043493 O\n0.295100 0.295061 0.945655 O\n0.208955 0.790051 0.543493 O\n0.704900 0.704939 0.445655 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Ce",
"O"
],
"chemical_system": "Ba-Ce-O-Sr",
"density": 5.903579402942223,
"density_atomic": 0.05913779267189059,
"volume": 338.1932110818605,
"volume_molar": 10.18323560605678,
"formula_full": "Ba2 Sr2 Ce4 O12",
"formula_reduced": "BaSrCe2O6",
"formula_anonymous": "ABC2D6",
"energy": -162.15679102,
"energy_per_atom": -8.107839551,
"energy_above_hull": null,
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"energy_uncorrected": -153.91279102,
"band_gap": 2.1796999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.291000Z",
"spacegroup": 11
},
{
"id": "mp-1147745",
"created_at": "2022-09-04T14:42:55.731382Z",
"structure_string": "Cs1 Si1 I3\n1.0\n4.429874 -4.242307 0.000000\n4.429874 4.242307 0.000000\n0.367192 0.000000 6.122591\nCs Si I\n1 1 3\ndirect\n0.001012 0.001012 0.001012 Cs\n0.462667 0.462667 0.462667 Si\n0.029384 0.501876 0.501876 I\n0.501876 0.501876 0.029384 I\n0.501876 0.029384 0.501876 I\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Si",
"I"
],
"chemical_system": "Cs-I-Si",
"density": 3.9088834231112997,
"density_atomic": 0.02172757674866874,
"volume": 230.12230299940617,
"volume_molar": 27.71657801355589,
"formula_full": "Cs1 Si1 I3",
"formula_reduced": "CsSiI3",
"formula_anonymous": "ABC3",
"energy": -15.58938706,
"energy_per_atom": -3.117877412,
"energy_above_hull": null,
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"energy_uncorrected": -14.45238706,
"band_gap": 0.8319999999999999,
"is_gap_direct": true,
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"total_magnetization": 0.0019891,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.819000Z",
"spacegroup": 160
},
{
"id": "mp-1075968",
"created_at": "2022-09-04T14:42:55.737254Z",
"structure_string": "Sr3 Ca5 Mn4 Fe4 O24\n1.0\n5.463269 5.465247 0.000000\n-5.463269 5.465247 0.000000\n0.000000 0.003422 7.722577\nSr Ca Mn Fe O\n3 5 4 4 24\ndirect\n0.250557 0.749514 0.749324 Sr\n0.250471 0.250471 0.749362 Sr\n0.749514 0.250557 0.749324 Sr\n0.250863 0.749124 0.250879 Ca\n0.250925 0.250925 0.250868 Ca\n0.749162 0.749162 0.749058 Ca\n0.749103 0.749103 0.250940 Ca\n0.749124 0.250863 0.250879 Ca\n0.999135 0.500720 0.498010 Mn\n0.500745 0.500745 0.002580 Mn\n0.500720 0.999135 0.498010 Mn\n0.500674 0.500674 0.497908 Mn\n0.999216 0.999216 0.002370 Fe\n0.999233 0.500777 0.002338 Fe\n0.999181 0.999181 0.497717 Fe\n0.500777 0.999233 0.002338 Fe\n0.246149 0.999269 0.006418 O\n0.253233 0.500383 0.006695 O\n0.252545 0.999443 0.492995 O\n0.250921 0.500419 0.492843 O\n0.753744 0.997222 0.004240 O\n0.746785 0.503228 0.004204 O\n0.747486 0.997014 0.495901 O\n0.749129 0.503294 0.495760 O\n0.997090 0.997090 0.753889 O\n0.996884 0.503358 0.746482 O\n0.999223 0.999223 0.246440 O\n0.999369 0.500494 0.253444 O\n0.503358 0.996884 0.746482 O\n0.503437 0.503437 0.748910 O\n0.500494 0.999369 0.253444 O\n0.500479 0.500479 0.250892 O\n0.997222 0.753744 0.004240 O\n0.999269 0.246149 0.006418 O\n0.997014 0.747486 0.495901 O\n0.999443 0.252545 0.492995 O\n0.503228 0.746785 0.004204 O\n0.500383 0.253233 0.006695 O\n0.503294 0.749129 0.495760 O\n0.500419 0.250921 0.492843 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.646307894456153,
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"volume": 461.1631767943171,
"volume_molar": 6.942973909960358,
"formula_full": "Sr3 Ca5 Mn4 Fe4 O24",
"formula_reduced": "Sr3Ca5Mn4(FeO6)4",
"formula_anonymous": "A3B4C4D5E24",
"energy": -297.01923172,
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"updated_at": "2021-11-28T01:35:56.213000Z",
"spacegroup": 8
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{
"id": "mp-16590",
"created_at": "2022-09-04T14:42:55.740756Z",
"structure_string": "Tb16 Si8 S12 O28\n1.0\n-5.886141 5.886141 6.883086\n5.886141 -5.886141 6.883086\n5.886141 5.886141 -6.883086\nTb Si S O\n16 8 12 28\ndirect\n0.922131 0.422131 0.844263 Tb\n0.172131 0.827869 0.000000 Tb\n0.827869 0.172131 0.000000 Tb\n0.577869 0.077869 0.155737 Tb\n0.827869 0.827869 0.655737 Tb\n0.577869 0.422131 0.500000 Tb\n0.922131 0.077869 0.500000 Tb\n0.172131 0.172131 0.344263 Tb\n0.533188 0.297308 0.764120 Tb\n0.533188 0.769067 0.235880 Tb\n0.702692 0.466812 0.235880 Tb\n0.519067 0.783188 0.735880 Tb\n0.047308 0.783188 0.264120 Tb\n0.216812 0.480933 0.264120 Tb\n0.216812 0.952692 0.735880 Tb\n0.230933 0.466812 0.764120 Tb\n0.778710 0.903695 0.124985 Si\n0.778710 0.653725 0.875015 Si\n0.096305 0.221290 0.875015 Si\n0.403725 0.028710 0.375015 Si\n0.653695 0.028710 0.624985 Si\n0.971290 0.596275 0.624985 Si\n0.971290 0.346305 0.375015 Si\n0.346275 0.221290 0.124985 Si\n0.000000 0.000000 0.000000 S\n0.750000 0.250000 0.500000 S\n0.250000 0.750000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.375000 0.478433 0.603433 S\n0.228433 0.125000 0.603433 S\n0.521567 0.625000 0.396567 S\n0.875000 0.771567 0.396567 S\n0.375000 0.771567 0.896567 S\n0.521567 0.125000 0.896567 S\n0.228433 0.625000 0.103433 S\n0.875000 0.478433 0.103433 S\n0.273940 0.273940 0.000000 O\n0.023940 0.523940 0.500000 O\n0.476060 0.976060 0.500000 O\n0.726060 0.726060 0.000000 O\n0.700754 0.468815 0.768060 O\n0.700754 0.932694 0.231940 O\n0.531185 0.299246 0.231940 O\n0.682694 0.950754 0.731940 O\n0.218815 0.950754 0.268060 O\n0.049246 0.317306 0.268060 O\n0.049246 0.781185 0.731940 O\n0.067306 0.299246 0.768060 O\n0.794088 0.558165 0.518390 O\n0.039775 0.275698 0.481610 O\n0.441835 0.205912 0.481610 O\n0.025698 0.044088 0.735924 O\n0.308165 0.289775 0.264076 O\n0.955912 0.974302 0.264076 O\n0.710225 0.691835 0.735924 O\n0.724302 0.960225 0.518390 O\n0.955912 0.691835 0.981610 O\n0.710225 0.974302 0.018390 O\n0.308165 0.044088 0.018390 O\n0.724302 0.205912 0.764076 O\n0.441835 0.960225 0.235924 O\n0.794088 0.275698 0.235924 O\n0.039775 0.558165 0.764076 O\n0.025698 0.289775 0.981610 O\n",
"nsites": 64,
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"elements": [
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"S",
"O"
],
"chemical_system": "O-S-Si-Tb",
"density": 6.267258162926606,
"density_atomic": 0.06709273010952292,
"volume": 953.9036479142477,
"volume_molar": 8.975846936276687,
"formula_full": "Tb16 Si8 S12 O28",
"formula_reduced": "Tb4Si2S3O7",
"formula_anonymous": "A2B3C4D7",
"energy": -514.8797191900001,
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"energy_uncorrected": -489.60771919,
"band_gap": 2.6065,
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"updated_at": "2021-11-28T01:36:00.629000Z",
"spacegroup": 141
},
{
"id": "mp-1200950",
"created_at": "2022-09-04T14:42:55.745319Z",
"structure_string": "Er6 Co30 P19\n1.0\n0.000000 0.000000 -3.569437\n-7.342537 -12.717647 0.000000\n-7.342537 12.717647 0.000000\nEr Co P\n6 30 19\ndirect\n0.500000 0.295242 0.902753 Er\n0.500000 0.097247 0.392489 Er\n0.500000 0.607511 0.704758 Er\n0.000000 0.704789 0.097273 Er\n0.000000 0.902727 0.607516 Er\n0.000000 0.392484 0.295211 Er\n0.500000 0.427172 0.775072 Co\n0.500000 0.224928 0.652100 Co\n0.500000 0.347901 0.572828 Co\n0.000000 0.572910 0.224953 Co\n0.000000 0.775047 0.347957 Co\n0.000000 0.652043 0.427090 Co\n0.500000 0.537117 0.073639 Co\n0.500000 0.926361 0.463478 Co\n0.500000 0.536522 0.462883 Co\n0.000000 0.461939 0.926229 Co\n0.000000 0.073771 0.535710 Co\n0.000000 0.464290 0.538061 Co\n0.500000 0.044807 0.773796 Co\n0.500000 0.226204 0.271011 Co\n0.500000 0.728989 0.955193 Co\n0.000000 0.950917 0.224755 Co\n0.000000 0.775245 0.726162 Co\n0.000000 0.273838 0.049083 Co\n0.500000 0.734276 0.583399 Co\n0.500000 0.416601 0.150876 Co\n0.500000 0.849124 0.265724 Co\n0.000000 0.265830 0.415515 Co\n0.000000 0.584485 0.850315 Co\n0.000000 0.149685 0.734170 Co\n0.500000 0.129554 0.971801 Co\n0.500000 0.028199 0.157753 Co\n0.500000 0.842247 0.870446 Co\n0.000000 0.887596 0.024890 Co\n0.000000 0.975110 0.862705 Co\n0.000000 0.137295 0.112404 Co\n0.500000 0.682575 0.231825 P\n0.500000 0.768175 0.450749 P\n0.500000 0.549251 0.317425 P\n0.000000 0.316445 0.767735 P\n0.000000 0.232265 0.548710 P\n0.000000 0.451290 0.683555 P\n0.500000 0.879343 0.743558 P\n0.500000 0.256442 0.135785 P\n0.500000 0.864215 0.120657 P\n0.000000 0.120853 0.255419 P\n0.000000 0.744581 0.865434 P\n0.000000 0.134566 0.879147 P\n0.500000 0.062096 0.629319 P\n0.500000 0.370681 0.432777 P\n0.500000 0.567223 0.937904 P\n0.000000 0.937281 0.370604 P\n0.000000 0.629396 0.566677 P\n0.000000 0.433323 0.062719 P\n0.500000 0.000000 0.000000 P\n",
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"elements": [
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"density": 8.369748004073726,
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