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{
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"results": [
{
"id": "mp-984872",
"created_at": "2022-09-04T14:47:37.083334Z",
"structure_string": "Cs2 Pb4 Cl10\n1.0\n-4.136571 4.136571 7.666399\n4.136571 -4.136571 7.666399\n4.136571 4.136571 -7.666399\nCs Pb Cl\n2 4 10\ndirect\n0.250000 0.250000 0.000000 Cs\n0.750000 0.750000 0.000000 Cs\n0.830273 0.330273 0.160545 Pb\n0.669727 0.830273 0.500000 Pb\n0.330273 0.169727 0.500000 Pb\n0.169727 0.669727 0.839455 Pb\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n0.967526 0.776264 0.500000 Cl\n0.776264 0.276264 0.808738 Cl\n0.467526 0.967526 0.191262 Cl\n0.276264 0.467526 0.500000 Cl\n0.723736 0.532474 0.500000 Cl\n0.532474 0.032474 0.808738 Cl\n0.223736 0.723736 0.191262 Cl\n0.032474 0.223736 0.500000 Cl\n",
"nsites": 16,
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"elements": [
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],
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"volume": 524.7257484874315,
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"formula_full": "Cs2 Pb4 Cl10",
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"updated_at": "2021-11-28T01:38:18.324000Z",
"spacegroup": 140
},
{
"id": "mp-1176637",
"created_at": "2022-09-04T14:47:36.654472Z",
"structure_string": "Li4 Mn4 F16\n1.0\n4.906830 0.000000 0.065995\n0.000000 5.530589 0.000000\n-0.352186 0.000000 10.242182\nLi Mn F\n4 4 16\ndirect\n0.000000 0.075843 0.750000 Li\n0.000000 0.924157 0.250000 Li\n0.500000 0.436830 0.750000 Li\n0.500000 0.563170 0.250000 Li\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.170018 0.381567 0.853981 F\n0.214584 0.887327 0.892458 F\n0.170018 0.618433 0.353981 F\n0.214584 0.112673 0.392458 F\n0.284966 0.647096 0.596821 F\n0.326233 0.156143 0.636367 F\n0.284966 0.352904 0.096821 F\n0.326233 0.843857 0.136367 F\n0.673767 0.156143 0.863633 F\n0.715034 0.647096 0.903179 F\n0.673767 0.843857 0.363633 F\n0.715034 0.352904 0.403179 F\n0.785416 0.887327 0.607542 F\n0.829982 0.381567 0.646019 F\n0.785416 0.112673 0.107542 F\n0.829982 0.618433 0.146019 F\n",
"nsites": 24,
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"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.293226077326175,
"density_atomic": 0.08630690659978477,
"volume": 278.0773978065372,
"volume_molar": 6.977588465689509,
"formula_full": "Li4 Mn4 F16",
"formula_reduced": "LiMnF4",
"formula_anonymous": "ABC4",
"energy": -144.00516714,
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"band_gap": 2.8601,
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"is_magnetic": true,
"total_magnetization": 15.9981291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.658000Z",
"spacegroup": 13
},
{
"id": "mp-865014",
"created_at": "2022-09-04T14:47:36.712224Z",
"structure_string": "Mg4 Cu2\n1.0\n-2.619980 3.142562 3.352231\n2.619980 -3.142562 3.352231\n2.619980 3.142562 -3.352231\nMg Cu\n4 2\ndirect\n0.489028 0.827754 0.661274 Mg\n0.510972 0.172246 0.338726 Mg\n0.166480 0.327754 0.838726 Mg\n0.833520 0.672246 0.161274 Mg\n0.000000 0.250000 0.250000 Cu\n0.000000 0.750000 0.750000 Cu\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Cu"
],
"chemical_system": "Cu-Mg",
"density": 3.373850582045673,
"density_atomic": 0.05434698932373222,
"volume": 110.4016997935141,
"volume_molar": 11.080909604996748,
"formula_full": "Mg4 Cu2",
"formula_reduced": "Mg2Cu",
"formula_anonymous": "AB2",
"energy": -15.20747256,
"energy_per_atom": -2.53457876,
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"formation_energy": null,
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"energy_uncorrected": -15.20747256,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.748000Z",
"spacegroup": 72
},
{
"id": "mp-1422",
"created_at": "2022-09-04T14:47:36.743904Z",
"structure_string": "Gd2 Pt4\n1.0\n0.000000 3.866660 3.866660\n3.866660 0.000000 3.866660\n3.866660 3.866660 0.000000\nGd Pt\n2 4\ndirect\n0.750000 0.750000 0.750000 Gd\n0.500000 0.500000 0.500000 Gd\n0.125000 0.125000 0.125000 Pt\n0.625000 0.125000 0.125000 Pt\n0.125000 0.625000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n",
"nsites": 6,
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"elements": [
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],
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"density": 15.72389785531124,
"density_atomic": 0.05189353997124853,
"volume": 115.6213278825126,
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"formula_full": "Gd2 Pt4",
"formula_reduced": "GdPt2",
"formula_anonymous": "AB2",
"energy": -59.00878752,
"energy_per_atom": -9.83479792,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -59.00878752,
"band_gap": 0.0,
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"total_magnetization": 14.0652637,
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"updated_at": "2021-11-28T01:38:13.258000Z",
"spacegroup": 227
},
{
"id": "mp-755613",
"created_at": "2022-09-04T14:47:36.802157Z",
"structure_string": "Li2 Ti2 O8 F6\n1.0\n4.092943 -4.446451 0.000000\n4.092943 4.446451 0.000000\n0.000000 0.000000 7.364362\nLi Ti O F\n2 2 8 6\ndirect\n0.791656 0.791656 0.250000 Li\n0.208344 0.208344 0.750000 Li\n0.252848 0.252848 0.250000 Ti\n0.747152 0.747152 0.750000 Ti\n0.959510 0.498913 0.750000 O\n0.501087 0.040490 0.250000 O\n0.749451 0.410712 0.750000 O\n0.589288 0.250549 0.250000 O\n0.410712 0.749451 0.750000 O\n0.250549 0.589288 0.250000 O\n0.498913 0.959510 0.750000 O\n0.040490 0.501087 0.250000 O\n0.023259 0.023259 0.250000 F\n0.271725 0.271725 0.503199 F\n0.271725 0.271725 0.996801 F\n0.728275 0.728275 0.496801 F\n0.728275 0.728275 0.003199 F\n0.976741 0.976741 0.750000 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Ti",
"O",
"F"
],
"chemical_system": "F-Li-O-Ti",
"density": 2.178139207421101,
"density_atomic": 0.06715187969104731,
"volume": 268.0490863817139,
"volume_molar": 8.96794071544489,
"formula_full": "Li2 Ti2 O8 F6",
"formula_reduced": "LiTiO4F3",
"formula_anonymous": "ABC3D4",
"energy": -109.90205277,
"energy_per_atom": -6.105669598333333,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -105.84205277,
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"is_magnetic": true,
"total_magnetization": 4.0049365,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.929000Z",
"spacegroup": 63
},
{
"id": "mp-1208746",
"created_at": "2022-09-04T14:47:36.884748Z",
"structure_string": "Sr2 Tb1 Cu2 Bi2 O8\n1.0\n-1.899601 1.899601 15.305523\n1.899601 -1.899601 15.305523\n1.899601 1.899601 -15.305523\nSr Tb Cu Bi O\n2 1 2 2 8\ndirect\n0.114332 0.114332 0.000000 Sr\n0.885668 0.885668 0.000000 Sr\n0.000000 0.000000 0.000000 Tb\n0.447361 0.447361 0.000000 Cu\n0.552639 0.552639 0.000000 Cu\n0.295976 0.295976 0.000000 Bi\n0.704024 0.704024 0.000000 Bi\n0.548956 0.048956 0.500000 O\n0.451044 0.951044 0.500000 O\n0.048956 0.548956 0.500000 O\n0.951044 0.451044 0.500000 O\n0.202089 0.202089 0.000000 O\n0.797911 0.797911 0.000000 O\n0.365508 0.365508 0.000000 O\n0.634492 0.634492 0.000000 O\n",
"nsites": 15,
"nelements": 5,
"elements": [
"Sr",
"Tb",
"Cu",
"Bi",
"O"
],
"chemical_system": "Bi-Cu-O-Sr-Tb",
"density": 7.570727703621436,
"density_atomic": 0.06789820831295894,
"volume": 220.9189369307279,
"volume_molar": 8.869366231642704,
"formula_full": "Sr2 Tb1 Cu2 Bi2 O8",
"formula_reduced": "Sr2TbCu2(BiO4)2",
"formula_anonymous": "AB2C2D2E8",
"energy": -95.9528196,
"energy_per_atom": -6.39685464,
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"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0066476,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.855000Z",
"spacegroup": 139
},
{
"id": "mp-1245878",
"created_at": "2022-09-04T14:47:36.915742Z",
"structure_string": "Co2 Ni1 N2\n1.0\n0.000000 -2.784831 0.000000\n-2.785377 0.000000 0.000000\n1.392688 1.392416 -5.893820\nCo Ni N\n2 1 2\ndirect\n0.818690 0.818690 0.137379 Co\n0.181310 0.181310 0.862621 Co\n0.500000 0.500000 0.500000 Ni\n0.346185 0.346185 0.192369 N\n0.653815 0.653815 0.807631 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Co",
"Ni",
"N"
],
"chemical_system": "Co-N-Ni",
"density": 7.430501339159192,
"density_atomic": 0.10936800906621474,
"volume": 45.71720782603665,
"volume_molar": 5.506309213651325,
"formula_full": "Co2 Ni1 N2",
"formula_reduced": "Co2NiN2",
"formula_anonymous": "AB2C2",
"energy": -36.2463061,
"energy_per_atom": -7.249261219999999,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:14.750000Z",
"spacegroup": 139
},
{
"id": "mp-776373",
"created_at": "2022-09-04T14:47:37.170815Z",
"structure_string": "Li6 Mn3 Sn1 P6 O24\n1.0\n8.547658 0.000000 0.000000\n3.971878 7.669892 0.000000\n4.095476 2.566100 7.260730\nLi Mn Sn P O\n6 3 1 6 24\ndirect\n0.997050 0.994326 0.975055 Li\n0.651253 0.846902 0.249422 Li\n0.502487 0.501523 0.513055 Li\n0.350348 0.160229 0.709613 Li\n0.159107 0.707171 0.355786 Li\n0.709747 0.356253 0.160039 Li\n0.857247 0.856896 0.856438 Mn\n0.643076 0.641448 0.645277 Mn\n0.345567 0.348874 0.350513 Mn\n0.146539 0.152313 0.143973 Sn\n0.943730 0.558830 0.250564 P\n0.563365 0.258352 0.943663 P\n0.248845 0.941603 0.559794 P\n0.039788 0.461683 0.753304 P\n0.749417 0.035943 0.457840 P\n0.463450 0.756376 0.045736 P\n0.501854 0.713630 0.880880 O\n0.883246 0.492928 0.692835 O\n0.741362 0.092356 0.936766 O\n0.696715 0.879079 0.470877 O\n0.395144 0.201356 0.981148 O\n0.573138 0.416150 0.755083 O\n0.083853 0.921492 0.741894 O\n0.411413 0.759336 0.559636 O\n0.998025 0.608207 0.826429 O\n0.748249 0.574970 0.394604 O\n0.064426 0.260535 0.909576 O\n0.807030 0.985078 0.619193 O\n0.193648 0.987640 0.391595 O\n0.927172 0.749619 0.094317 O\n0.231720 0.444362 0.597219 O\n0.985078 0.395260 0.191002 O\n0.593370 0.224456 0.440796 O\n0.910065 0.065133 0.264701 O\n0.440881 0.596992 0.233659 O\n0.618524 0.819212 0.024108 O\n0.304282 0.096853 0.540481 O\n0.267360 0.913759 0.069257 O\n0.096935 0.529342 0.314773 O\n0.532491 0.316534 0.099101 O\n",
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"elements": [
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],
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"volume": 476.01065407392576,
"volume_molar": 7.166507905232121,
"formula_full": "Li6 Mn3 Sn1 P6 O24",
"formula_reduced": "Li6Mn3Sn(PO4)6",
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"energy": -295.23854614000004,
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"updated_at": "2021-11-28T01:38:19.976000Z",
"spacegroup": 1
},
{
"id": "mp-707491",
"created_at": "2022-09-04T14:47:37.229245Z",
"structure_string": "Re12 H24 Pb6 C4 S4 N8 O52\n1.0\n16.509333 0.000000 0.000000\n0.000000 16.509333 0.000000\n0.000000 0.000000 5.901557\nRe H Pb C S N O\n12 24 6 4 4 8 52\ndirect\n0.180307 0.027981 0.468695 Re\n0.680307 0.472019 0.531305 Re\n0.819693 0.972019 0.468695 Re\n0.319693 0.527981 0.531305 Re\n0.027981 0.819693 0.531305 Re\n0.527981 0.680307 0.468695 Re\n0.972019 0.180307 0.531305 Re\n0.472019 0.319693 0.468695 Re\n0.108862 0.608862 0.995632 Re\n0.608862 0.891138 0.004368 Re\n0.891138 0.391138 0.995632 Re\n0.391138 0.108862 0.004368 Re\n0.187980 0.788839 0.008981 H\n0.687980 0.711161 0.991019 H\n0.812020 0.211161 0.008981 H\n0.312020 0.288839 0.991019 H\n0.788839 0.812020 0.991019 H\n0.288839 0.687980 0.008981 H\n0.211161 0.187980 0.991019 H\n0.711161 0.312020 0.008981 H\n0.217208 0.891052 0.010383 H\n0.717208 0.608948 0.989617 H\n0.782792 0.108948 0.010383 H\n0.282792 0.391052 0.989617 H\n0.891052 0.782792 0.989617 H\n0.391052 0.717208 0.010383 H\n0.108948 0.217208 0.989617 H\n0.608948 0.282792 0.010383 H\n0.249757 0.817283 0.513121 H\n0.749757 0.682717 0.486879 H\n0.750243 0.182717 0.513121 H\n0.250243 0.317283 0.486879 H\n0.817283 0.750243 0.486879 H\n0.317283 0.749757 0.513121 H\n0.182717 0.249757 0.486879 H\n0.682717 0.250243 0.513121 H\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.000000 Pb\n0.416144 0.916144 0.514009 Pb\n0.916144 0.583856 0.485991 Pb\n0.583856 0.083856 0.514009 Pb\n0.083856 0.416144 0.485991 Pb\n0.311284 0.811284 0.013314 C\n0.811284 0.688716 0.986686 C\n0.688716 0.188716 0.013314 C\n0.188716 0.311284 0.986686 C\n0.385559 0.885559 0.012221 S\n0.885559 0.614441 0.987779 S\n0.614441 0.114441 0.012221 S\n0.114441 0.385559 0.987779 S\n0.233174 0.831641 0.013184 N\n0.733174 0.668359 0.986816 N\n0.766826 0.168359 0.013184 N\n0.266826 0.331641 0.986816 N\n0.831641 0.766826 0.986816 N\n0.331641 0.733174 0.013184 N\n0.168359 0.233174 0.986816 N\n0.668359 0.266826 0.013184 N\n0.142244 0.995177 0.205155 O\n0.642244 0.504823 0.794845 O\n0.857756 0.004823 0.205155 O\n0.357756 0.495177 0.794845 O\n0.995177 0.857756 0.794845 O\n0.495177 0.642244 0.205155 O\n0.004823 0.142244 0.794845 O\n0.504823 0.357756 0.205155 O\n0.113102 0.995549 0.680958 O\n0.613102 0.504451 0.319042 O\n0.886898 0.004451 0.680958 O\n0.386898 0.495549 0.319042 O\n0.995549 0.886898 0.319042 O\n0.495549 0.613102 0.680958 O\n0.004451 0.113102 0.319042 O\n0.504451 0.386898 0.680958 O\n0.275024 0.983042 0.515228 O\n0.775024 0.516958 0.484772 O\n0.724976 0.016958 0.515228 O\n0.224976 0.483042 0.484772 O\n0.983042 0.724976 0.484772 O\n0.483042 0.775024 0.515228 O\n0.016958 0.275024 0.484772 O\n0.516958 0.224976 0.515228 O\n0.189296 0.133436 0.479289 O\n0.689296 0.366564 0.520711 O\n0.810704 0.866564 0.479289 O\n0.310704 0.633436 0.520711 O\n0.133436 0.810704 0.520711 O\n0.633436 0.689296 0.479289 O\n0.866564 0.189296 0.520711 O\n0.366564 0.310704 0.479289 O\n0.066819 0.566819 0.747820 O\n0.566819 0.933181 0.252180 O\n0.933181 0.433181 0.747820 O\n0.433181 0.066819 0.252180 O\n0.065336 0.565336 0.240474 O\n0.565336 0.934664 0.759526 O\n0.934664 0.434664 0.240474 O\n0.434664 0.065336 0.759526 O\n0.286243 0.093187 0.003404 O\n0.786243 0.406813 0.996596 O\n0.713757 0.906813 0.003404 O\n0.213757 0.593187 0.996596 O\n0.093187 0.713757 0.996596 O\n0.593187 0.786243 0.003404 O\n0.906813 0.286243 0.996596 O\n0.406813 0.213757 0.003404 O\n0.308562 0.808562 0.508945 O\n0.808562 0.691438 0.491055 O\n0.691438 0.191438 0.508945 O\n0.191438 0.308562 0.491055 O\n",
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"elements": [
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],
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"density": 4.7716891835164565,
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