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{
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"results": [
{
"id": "mp-29827",
"created_at": "2022-09-04T14:39:17.975676Z",
"structure_string": "Rb16 Hg20 Te52\n1.0\n9.372655 0.000000 0.000000\n0.000000 10.260309 0.000000\n0.000000 0.000000 35.491478\nRb Hg Te\n16 20 52\ndirect\n0.507133 0.725597 0.984853 Rb\n0.007133 0.274403 0.015147 Rb\n0.992867 0.225597 0.515147 Rb\n0.492867 0.774403 0.484853 Rb\n0.492867 0.274403 0.015147 Rb\n0.992867 0.725597 0.984853 Rb\n0.007133 0.774403 0.484853 Rb\n0.507133 0.225597 0.515147 Rb\n0.750000 0.082988 0.840396 Rb\n0.250000 0.917012 0.159604 Rb\n0.750000 0.582988 0.659604 Rb\n0.250000 0.417012 0.340396 Rb\n0.250000 0.587905 0.753402 Rb\n0.750000 0.412095 0.246598 Rb\n0.250000 0.087905 0.746598 Rb\n0.750000 0.912095 0.253402 Rb\n0.750000 0.444113 0.802908 Hg\n0.250000 0.555887 0.197092 Hg\n0.750000 0.944113 0.697092 Hg\n0.250000 0.055887 0.302908 Hg\n0.475201 0.290905 0.903070 Hg\n0.975201 0.709095 0.096930 Hg\n0.024799 0.790905 0.596930 Hg\n0.524799 0.209095 0.403070 Hg\n0.524799 0.709095 0.096930 Hg\n0.024799 0.290905 0.903070 Hg\n0.975201 0.209095 0.403070 Hg\n0.475201 0.790905 0.596930 Hg\n0.491793 0.627664 0.855523 Hg\n0.991793 0.372336 0.144477 Hg\n0.008207 0.127664 0.644477 Hg\n0.508207 0.872336 0.355523 Hg\n0.508207 0.372336 0.144477 Hg\n0.008207 0.627664 0.855523 Hg\n0.991793 0.872336 0.355523 Hg\n0.491793 0.127664 0.644477 Hg\n0.472425 0.370342 0.824684 Te\n0.972425 0.629658 0.175316 Te\n0.027575 0.870342 0.675316 Te\n0.527575 0.129658 0.324684 Te\n0.527575 0.629658 0.175316 Te\n0.027575 0.370342 0.824684 Te\n0.972425 0.129658 0.324684 Te\n0.472425 0.870342 0.675316 Te\n0.250000 0.430476 0.941814 Te\n0.750000 0.569524 0.058186 Te\n0.250000 0.930476 0.558186 Te\n0.750000 0.069524 0.441814 Te\n0.750000 0.640432 0.903710 Te\n0.250000 0.359568 0.096290 Te\n0.750000 0.140432 0.596290 Te\n0.250000 0.859568 0.403710 Te\n0.750000 0.393510 0.936935 Te\n0.250000 0.606490 0.063065 Te\n0.750000 0.893510 0.563065 Te\n0.250000 0.106490 0.436935 Te\n0.250000 0.705164 0.901032 Te\n0.750000 0.294836 0.098968 Te\n0.250000 0.205164 0.598968 Te\n0.750000 0.794836 0.401032 Te\n0.250000 0.946730 0.855241 Te\n0.750000 0.053270 0.144759 Te\n0.250000 0.446730 0.644759 Te\n0.750000 0.553270 0.355241 Te\n0.750000 0.705447 0.765515 Te\n0.250000 0.294553 0.234485 Te\n0.750000 0.205447 0.734485 Te\n0.250000 0.794553 0.265515 Te\n0.502957 0.833400 0.801948 Te\n0.002957 0.166600 0.198052 Te\n0.997043 0.333400 0.698052 Te\n0.497043 0.666600 0.301948 Te\n0.497043 0.166600 0.198052 Te\n0.997043 0.833400 0.801948 Te\n0.002957 0.666600 0.301948 Te\n0.502957 0.333400 0.698052 Te\n0.750000 0.037407 0.968380 Te\n0.250000 0.962593 0.031620 Te\n0.750000 0.537407 0.531620 Te\n0.250000 0.462593 0.468380 Te\n0.505574 0.020914 0.920619 Te\n0.005574 0.979086 0.079381 Te\n0.994426 0.520914 0.579381 Te\n0.494426 0.479086 0.420619 Te\n0.494426 0.979086 0.079381 Te\n0.994426 0.020914 0.920619 Te\n0.005574 0.479086 0.420619 Te\n0.505574 0.520914 0.579381 Te\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Rb",
"Hg",
"Te"
],
"chemical_system": "Hg-Rb-Te",
"density": 5.845303868133963,
"density_atomic": 0.025783122692131753,
"volume": 3413.085414469792,
"volume_molar": 23.356909990727303,
"formula_full": "Rb16 Hg20 Te52",
"formula_reduced": "Rb4Hg5Te13",
"formula_anonymous": "A4B5C13",
"energy": -242.00310713,
"energy_per_atom": -2.7500353082954545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.05910713,
"band_gap": 0.6505000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0548754,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.524000Z",
"spacegroup": 62
},
{
"id": "mp-1185657",
"created_at": "2022-09-04T14:48:23.560043Z",
"structure_string": "Mg16 Al12 Cr1\n1.0\n-5.249421 5.249421 5.249421\n5.249421 -5.249421 5.249421\n5.249421 5.249421 -5.249421\nMg Al Cr\n16 12 1\ndirect\n0.286311 0.601058 0.601058 Mg\n0.713689 0.314748 0.314748 Mg\n0.337643 0.337643 0.337643 Mg\n0.662357 0.000000 0.000000 Mg\n0.000000 0.685252 0.398942 Mg\n0.601058 0.601058 0.286311 Mg\n0.398942 0.000000 0.685252 Mg\n0.000000 0.000000 0.662357 Mg\n0.685252 0.398942 0.000000 Mg\n0.314748 0.713689 0.314748 Mg\n0.314748 0.314748 0.713689 Mg\n0.685252 0.000000 0.398942 Mg\n0.000000 0.662357 0.000000 Mg\n0.398942 0.685252 0.000000 Mg\n0.601058 0.286311 0.601058 Mg\n0.000000 0.398942 0.685252 Mg\n0.180075 0.815057 0.815057 Al\n0.819925 0.634981 0.634981 Al\n0.000000 0.365019 0.184943 Al\n0.365019 0.184943 0.000000 Al\n0.634981 0.819925 0.634981 Al\n0.184943 0.365019 0.000000 Al\n0.815057 0.180075 0.815057 Al\n0.184943 0.000000 0.365019 Al\n0.815057 0.815057 0.180075 Al\n0.634981 0.634981 0.819925 Al\n0.365019 0.000000 0.184943 Al\n0.000000 0.184943 0.365019 Al\n0.000000 0.000000 0.000000 Cr\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Mg",
"Al",
"Cr"
],
"chemical_system": "Al-Cr-Mg",
"density": 2.19442214788084,
"density_atomic": 0.05011916116857061,
"volume": 578.6210168694065,
"volume_molar": 12.01564555269621,
"formula_full": "Mg16 Al12 Cr1",
"formula_reduced": "Mg16Al12Cr",
"formula_anonymous": "AB12C16",
"energy": -79.74000554,
"energy_per_atom": -2.7496553634482757,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -79.74000554,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0267744,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:26.991000Z",
"spacegroup": 217
},
{
"id": "mp-30767",
"created_at": "2022-09-04T14:47:00.081640Z",
"structure_string": "Li14 Sn4\n1.0\n4.899850 -6.916822 0.000000\n4.899850 6.916822 0.000000\n0.000000 0.000000 4.710867\nLi Sn\n14 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.653091 0.653091 0.000000 Li\n0.346909 0.346909 0.000000 Li\n0.827456 0.172544 0.500000 Li\n0.172544 0.827456 0.500000 Li\n0.656031 0.970705 0.000000 Li\n0.343969 0.029295 0.000000 Li\n0.970705 0.656031 0.000000 Li\n0.029295 0.343969 0.000000 Li\n0.496574 0.819613 0.500000 Li\n0.503426 0.180387 0.500000 Li\n0.819613 0.496574 0.500000 Li\n0.180387 0.503426 0.500000 Li\n0.835284 0.835284 0.500000 Sn\n0.164716 0.164716 0.500000 Sn\n0.682324 0.317677 0.000000 Sn\n0.317677 0.682324 0.000000 Sn\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Li",
"Sn"
],
"chemical_system": "Li-Sn",
"density": 2.9746476621714666,
"density_atomic": 0.056370551228721304,
"volume": 319.3156640772538,
"volume_molar": 10.683132644144989,
"formula_full": "Li14 Sn4",
"formula_reduced": "Li7Sn2",
"formula_anonymous": "A2B7",
"energy": -49.49309536999999,
"energy_per_atom": -2.749616409444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -49.49309536999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013106,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.159000Z",
"spacegroup": 65
},
{
"id": "mp-862716",
"created_at": "2022-09-04T14:40:28.561857Z",
"structure_string": "Li1 Ag3\n1.0\n-2.049541 2.049541 4.135616\n2.049541 -2.049541 4.135616\n2.049541 2.049541 -4.135616\nLi Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Li",
"Ag"
],
"chemical_system": "Ag-Li",
"density": 7.898908055833461,
"density_atomic": 0.057563417790423656,
"volume": 69.48857718218126,
"volume_molar": 10.461749825080492,
"formula_full": "Li1 Ag3",
"formula_reduced": "LiAg3",
"formula_anonymous": "AB3",
"energy": -10.99844419,
"energy_per_atom": -2.7496110475,
"energy_above_hull": null,
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"energy_uncorrected": -10.99844419,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.806000Z",
"spacegroup": 139
},
{
"id": "mp-1197202",
"created_at": "2022-09-04T14:48:11.599311Z",
"structure_string": "Cd24 P16\n1.0\n-6.258588 6.258588 6.258588\n6.258588 -6.258588 6.258588\n6.258588 6.258588 -6.258588\nCd P\n24 16\ndirect\n0.249767 0.776309 0.732260 Cd\n0.955951 0.723691 0.973458 Cd\n0.250233 0.982493 0.526542 Cd\n0.544049 0.517507 0.767740 Cd\n0.776309 0.732260 0.249767 Cd\n0.723691 0.973458 0.955951 Cd\n0.982493 0.526542 0.250233 Cd\n0.517507 0.767740 0.544049 Cd\n0.732260 0.249767 0.776309 Cd\n0.973458 0.955951 0.723691 Cd\n0.526542 0.250233 0.982493 Cd\n0.767740 0.544049 0.517507 Cd\n0.750233 0.223691 0.267740 Cd\n0.044049 0.276309 0.026542 Cd\n0.749767 0.017507 0.473458 Cd\n0.455951 0.482493 0.232260 Cd\n0.223691 0.267740 0.750233 Cd\n0.276309 0.026542 0.044049 Cd\n0.017507 0.473458 0.749767 Cd\n0.482493 0.232260 0.455951 Cd\n0.267740 0.750233 0.223691 Cd\n0.026542 0.044049 0.276309 Cd\n0.473458 0.749767 0.017507 Cd\n0.232260 0.455951 0.482493 Cd\n0.500000 0.000000 0.000000 P\n0.000000 0.500000 0.000000 P\n0.000000 0.000000 0.500000 P\n0.500000 0.500000 0.500000 P\n0.484155 0.250000 0.734155 P\n0.015845 0.750000 0.765845 P\n0.250000 0.734155 0.484155 P\n0.750000 0.765845 0.015845 P\n0.734155 0.484155 0.250000 P\n0.765845 0.015845 0.750000 P\n0.515845 0.750000 0.265845 P\n0.984155 0.250000 0.234155 P\n0.750000 0.265845 0.515845 P\n0.250000 0.234155 0.984155 P\n0.265845 0.515845 0.750000 P\n0.234155 0.984155 0.250000 P\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Cd",
"P"
],
"chemical_system": "Cd-P",
"density": 5.4077841405607865,
"density_atomic": 0.04079161600755721,
"volume": 980.5936590643884,
"volume_molar": 14.763182608122992,
"formula_full": "Cd24 P16",
"formula_reduced": "Cd3P2",
"formula_anonymous": "A2B3",
"energy": -109.97124957,
"energy_per_atom": -2.74928123925,
"energy_above_hull": null,
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"energy_uncorrected": -109.97124957,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:42.814000Z",
"spacegroup": 206
},
{
"id": "mp-571341",
"created_at": "2022-09-04T14:39:09.751100Z",
"structure_string": "In4 Hg24 As16 Cl28\n1.0\n12.441442 0.000000 0.000000\n0.000000 12.441442 0.000000\n0.000000 0.000000 12.441442\nIn Hg As Cl\n4 24 16 28\ndirect\n0.000000 0.000000 0.500000 In\n0.500000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.000000 0.500000 0.000000 In\n0.698706 0.953616 0.313438 Hg\n0.198706 0.546384 0.686562 Hg\n0.813438 0.698706 0.546384 Hg\n0.546384 0.813438 0.698706 Hg\n0.698706 0.546384 0.813438 Hg\n0.453616 0.313438 0.801294 Hg\n0.546384 0.686562 0.198706 Hg\n0.686562 0.198706 0.546384 Hg\n0.046384 0.813438 0.801294 Hg\n0.301294 0.453616 0.186562 Hg\n0.801294 0.453616 0.313438 Hg\n0.301294 0.046384 0.686562 Hg\n0.953616 0.313438 0.698706 Hg\n0.186562 0.198706 0.953616 Hg\n0.813438 0.801294 0.046384 Hg\n0.046384 0.686562 0.301294 Hg\n0.313438 0.698706 0.953616 Hg\n0.186562 0.301294 0.453616 Hg\n0.801294 0.046384 0.813438 Hg\n0.453616 0.186562 0.301294 Hg\n0.198706 0.953616 0.186562 Hg\n0.686562 0.301294 0.046384 Hg\n0.313438 0.801294 0.453616 Hg\n0.953616 0.186562 0.198706 Hg\n0.733600 0.733600 0.733600 As\n0.651093 0.151093 0.348907 As\n0.266400 0.266400 0.266400 As\n0.766400 0.233600 0.733600 As\n0.848907 0.848907 0.848907 As\n0.348907 0.651093 0.151093 As\n0.233600 0.766400 0.266400 As\n0.151093 0.348907 0.651093 As\n0.233600 0.733600 0.766400 As\n0.266400 0.233600 0.766400 As\n0.766400 0.266400 0.233600 As\n0.848907 0.651093 0.348907 As\n0.151093 0.151093 0.151093 As\n0.651093 0.348907 0.848907 As\n0.733600 0.766400 0.233600 As\n0.348907 0.848907 0.651093 As\n0.303618 0.540132 0.453583 Cl\n0.040132 0.453583 0.196382 Cl\n0.696382 0.040132 0.046417 Cl\n0.500000 0.000000 0.500000 Cl\n0.459868 0.953583 0.196382 Cl\n0.196382 0.459868 0.953583 Cl\n0.453583 0.196382 0.040132 Cl\n0.000000 0.000000 0.000000 Cl\n0.959868 0.953583 0.303618 Cl\n0.453583 0.303618 0.540132 Cl\n0.803618 0.540132 0.046417 Cl\n0.046417 0.696382 0.040132 Cl\n0.546417 0.696382 0.459868 Cl\n0.953583 0.303618 0.959868 Cl\n0.696382 0.459868 0.546417 Cl\n0.803618 0.959868 0.546417 Cl\n0.500000 0.500000 0.000000 Cl\n0.000000 0.500000 0.500000 Cl\n0.540132 0.046417 0.803618 Cl\n0.303618 0.959868 0.953583 Cl\n0.040132 0.046417 0.696382 Cl\n0.953583 0.196382 0.459868 Cl\n0.196382 0.040132 0.453583 Cl\n0.540132 0.453583 0.303618 Cl\n0.046417 0.803618 0.540132 Cl\n0.546417 0.803618 0.959868 Cl\n0.959868 0.546417 0.803618 Cl\n0.459868 0.546417 0.696382 Cl\n",
"nsites": 72,
"nelements": 4,
"elements": [
"In",
"Hg",
"As",
"Cl"
],
"chemical_system": "As-Cl-Hg-In",
"density": 6.436632293467907,
"density_atomic": 0.03738697594556203,
"volume": 1925.804325678463,
"volume_molar": 16.107589896461928,
"formula_full": "In4 Hg24 As16 Cl28",
"formula_reduced": "InHg6As4Cl7",
"formula_anonymous": "AB4C6D7",
"energy": -197.93222168,
"energy_per_atom": -2.7490586344444443,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -180.74022168,
"band_gap": 1.3842,
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"updated_at": "2021-11-28T01:34:33.569000Z",
"spacegroup": 205
},
{
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