HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=50",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=48",
"results": [
{
"id": "mp-568610",
"created_at": "2022-09-04T14:43:08.370312Z",
"structure_string": "Bi1\n1.0\n-1.993848 1.993848 1.993848\n1.993848 -1.993848 1.993848\n1.993848 1.993848 -1.993848\nBi\n1\ndirect\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Bi"
],
"chemical_system": "Bi",
"density": 10.945069438495326,
"density_atomic": 0.03154015822027858,
"volume": 31.70561139915447,
"volume_molar": 19.093565472756875,
"formula_full": "Bi1",
"formula_reduced": "Bi",
"formula_anonymous": "A",
"energy": -3.75067891,
"energy_per_atom": -3.75067891,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.75067891,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.64e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.241000Z",
"spacegroup": 229
},
{
"id": "mp-1196583",
"created_at": "2022-09-04T14:44:27.728948Z",
"structure_string": "C240\n1.0\n14.295700 0.000000 0.000000\n0.000000 14.295700 0.000000\n-0.000000 -0.000000 14.295700\nC\n240\ndirect\n0.399630 0.724993 0.967534 C\n0.600371 0.224993 0.532466 C\n0.100371 0.275007 0.467534 C\n0.899629 0.775007 0.032466 C\n0.967534 0.399630 0.724993 C\n0.532466 0.600371 0.224993 C\n0.467534 0.100371 0.275007 C\n0.032466 0.899629 0.775007 C\n0.724993 0.967534 0.399630 C\n0.224993 0.532466 0.600371 C\n0.275007 0.467534 0.100371 C\n0.775007 0.032466 0.899629 C\n0.600371 0.275007 0.032466 C\n0.399630 0.775007 0.467534 C\n0.899629 0.724993 0.532466 C\n0.100371 0.224993 0.967534 C\n0.032466 0.600371 0.275007 C\n0.467534 0.399630 0.775007 C\n0.532466 0.899629 0.724993 C\n0.967534 0.100371 0.224993 C\n0.275007 0.032466 0.600371 C\n0.775007 0.467534 0.399630 C\n0.724993 0.532466 0.899629 C\n0.224993 0.967534 0.100371 C\n0.493610 0.742233 0.946052 C\n0.506390 0.242233 0.553948 C\n0.006390 0.257767 0.446052 C\n0.993610 0.757767 0.053948 C\n0.946052 0.493610 0.742233 C\n0.553948 0.506390 0.242233 C\n0.446052 0.006390 0.257767 C\n0.053948 0.993610 0.757767 C\n0.742233 0.946052 0.493610 C\n0.242233 0.553948 0.506390 C\n0.257767 0.446052 0.006390 C\n0.757767 0.053948 0.993610 C\n0.506390 0.257767 0.053948 C\n0.493610 0.757767 0.446052 C\n0.993610 0.742233 0.553948 C\n0.006390 0.242233 0.946052 C\n0.053948 0.506390 0.257767 C\n0.446052 0.493610 0.757767 C\n0.553948 0.993610 0.742233 C\n0.946052 0.006390 0.242233 C\n0.257767 0.053948 0.506390 C\n0.757767 0.446052 0.493610 C\n0.742233 0.553948 0.993610 C\n0.242233 0.946052 0.006390 C\n0.372164 0.704062 0.063137 C\n0.627836 0.204062 0.436863 C\n0.127836 0.295938 0.563137 C\n0.872164 0.795938 0.936863 C\n0.063137 0.372164 0.704062 C\n0.436863 0.627836 0.204062 C\n0.563137 0.127836 0.295938 C\n0.936863 0.872164 0.795938 C\n0.704062 0.063137 0.372164 C\n0.204062 0.436863 0.627836 C\n0.295938 0.563137 0.127836 C\n0.795938 0.936863 0.872164 C\n0.627836 0.295938 0.936863 C\n0.372164 0.795938 0.563137 C\n0.872164 0.704062 0.436863 C\n0.127836 0.204062 0.063137 C\n0.936863 0.627836 0.295938 C\n0.563137 0.372164 0.795938 C\n0.436863 0.872164 0.704062 C\n0.063137 0.127836 0.204062 C\n0.295938 0.936863 0.627836 C\n0.795938 0.563137 0.372164 C\n0.704062 0.436863 0.872164 C\n0.204062 0.063137 0.127836 C\n0.534812 0.703117 0.861609 C\n0.465188 0.203117 0.638391 C\n0.965188 0.296883 0.361609 C\n0.034812 0.796883 0.138391 C\n0.861609 0.534812 0.703117 C\n0.638391 0.465188 0.203117 C\n0.361609 0.965188 0.296883 C\n0.138391 0.034812 0.796883 C\n0.703117 0.861609 0.534812 C\n0.203117 0.638391 0.465188 C\n0.296883 0.361609 0.965188 C\n0.796883 0.138391 0.034812 C\n0.465188 0.296883 0.138391 C\n0.534812 0.796883 0.361609 C\n0.034812 0.703117 0.638391 C\n0.965188 0.203117 0.861609 C\n0.138391 0.465188 0.296883 C\n0.361609 0.534812 0.796883 C\n0.638391 0.034812 0.703117 C\n0.861609 0.965188 0.203117 C\n0.296883 0.138391 0.465188 C\n0.796883 0.361609 0.534812 C\n0.703117 0.638391 0.034812 C\n0.203117 0.861609 0.965188 C\n0.342974 0.667929 0.905323 C\n0.657026 0.167929 0.594677 C\n0.157026 0.332071 0.405323 C\n0.842974 0.832071 0.094677 C\n0.905323 0.342974 0.667929 C\n0.594677 0.657026 0.167929 C\n0.405323 0.157026 0.332071 C\n0.094677 0.842974 0.832071 C\n0.667929 0.905323 0.342974 C\n0.167929 0.594677 0.657026 C\n0.332071 0.405323 0.157026 C\n0.832071 0.094677 0.842974 C\n0.657026 0.332071 0.094677 C\n0.342974 0.832071 0.405323 C\n0.842974 0.667929 0.594677 C\n0.157026 0.167929 0.905323 C\n0.094677 0.657026 0.332071 C\n0.405323 0.342974 0.832071 C\n0.594677 0.842974 0.667929 C\n0.905323 0.157026 0.167929 C\n0.332071 0.094677 0.657026 C\n0.832071 0.405323 0.342974 C\n0.667929 0.594677 0.842974 C\n0.167929 0.905323 0.157026 C\n0.537444 0.719521 0.111461 C\n0.462556 0.219521 0.388539 C\n0.962556 0.280479 0.611461 C\n0.037444 0.780479 0.888539 C\n0.111461 0.537444 0.719521 C\n0.388539 0.462556 0.219521 C\n0.611461 0.962556 0.280479 C\n0.888539 0.037444 0.780479 C\n0.719521 0.111461 0.537444 C\n0.219521 0.388539 0.462556 C\n0.280479 0.611461 0.962556 C\n0.780479 0.888539 0.037444 C\n0.462556 0.280479 0.888539 C\n0.537444 0.780479 0.611461 C\n0.037444 0.719521 0.388539 C\n0.962556 0.219521 0.111461 C\n0.888539 0.462556 0.280479 C\n0.611461 0.537444 0.780479 C\n0.388539 0.037444 0.719521 C\n0.111461 0.962556 0.219521 C\n0.280479 0.888539 0.462556 C\n0.780479 0.611461 0.537444 C\n0.719521 0.388539 0.037444 C\n0.219521 0.111461 0.962556 C\n0.563828 0.739695 0.019254 C\n0.436172 0.239695 0.480746 C\n0.936172 0.260305 0.519254 C\n0.063828 0.760305 0.980746 C\n0.019254 0.563828 0.739695 C\n0.480746 0.436172 0.239695 C\n0.519254 0.936172 0.260305 C\n0.980746 0.063828 0.760305 C\n0.739695 0.019254 0.563828 C\n0.239695 0.480746 0.436172 C\n0.260305 0.519254 0.936172 C\n0.760305 0.980746 0.063828 C\n0.436172 0.260305 0.980746 C\n0.563828 0.760305 0.519254 C\n0.063828 0.739695 0.480746 C\n0.936172 0.239695 0.019254 C\n0.980746 0.436172 0.260305 C\n0.519254 0.563828 0.760305 C\n0.480746 0.063828 0.739695 C\n0.019254 0.936172 0.239695 C\n0.260305 0.980746 0.436172 C\n0.760305 0.519254 0.563828 C\n0.739695 0.480746 0.063828 C\n0.239695 0.019254 0.936172 C\n0.439913 0.701311 0.133825 C\n0.560087 0.201311 0.366175 C\n0.060087 0.298689 0.633825 C\n0.939913 0.798689 0.866175 C\n0.133825 0.439913 0.701311 C\n0.366175 0.560087 0.201311 C\n0.633825 0.060087 0.298689 C\n0.866175 0.939913 0.798689 C\n0.701311 0.133825 0.439913 C\n0.201311 0.366175 0.560087 C\n0.298689 0.633825 0.060087 C\n0.798689 0.866175 0.939913 C\n0.560087 0.298689 0.866175 C\n0.439913 0.798689 0.633825 C\n0.939913 0.701311 0.366175 C\n0.060087 0.201311 0.133825 C\n0.866175 0.560087 0.298689 C\n0.633825 0.439913 0.798689 C\n0.366175 0.939913 0.701311 C\n0.133825 0.060087 0.201311 C\n0.298689 0.866175 0.560087 C\n0.798689 0.633825 0.439913 C\n0.701311 0.366175 0.939913 C\n0.201311 0.133825 0.060087 C\n0.480226 0.648184 0.801623 C\n0.519774 0.148184 0.698377 C\n0.019774 0.351816 0.301623 C\n0.980226 0.851816 0.198377 C\n0.801623 0.480226 0.648184 C\n0.698377 0.519774 0.148184 C\n0.301623 0.019774 0.351816 C\n0.198377 0.980226 0.851816 C\n0.648184 0.801623 0.480226 C\n0.148184 0.698377 0.519774 C\n0.351816 0.301623 0.019774 C\n0.851816 0.198377 0.980226 C\n0.519774 0.351816 0.198377 C\n0.480226 0.851816 0.301623 C\n0.980226 0.648184 0.698377 C\n0.019774 0.148184 0.801623 C\n0.198377 0.519774 0.351816 C\n0.301623 0.480226 0.851816 C\n0.698377 0.980226 0.648184 C\n0.801623 0.019774 0.148184 C\n0.351816 0.198377 0.519774 C\n0.851816 0.301623 0.480226 C\n0.648184 0.698377 0.980226 C\n0.148184 0.801623 0.019774 C\n0.382696 0.630239 0.823966 C\n0.617304 0.130239 0.676034 C\n0.117304 0.369761 0.323966 C\n0.882696 0.869761 0.176034 C\n0.823966 0.382696 0.630239 C\n0.676034 0.617304 0.130239 C\n0.323966 0.117304 0.369761 C\n0.176034 0.882696 0.869761 C\n0.630239 0.823966 0.382696 C\n0.130239 0.676034 0.617304 C\n0.369761 0.323966 0.117304 C\n0.869761 0.176034 0.882696 C\n0.617304 0.369761 0.176034 C\n0.382696 0.869761 0.323966 C\n0.882696 0.630239 0.676034 C\n0.117304 0.130239 0.823966 C\n0.176034 0.617304 0.369761 C\n0.323966 0.382696 0.869761 C\n0.676034 0.882696 0.630239 C\n0.823966 0.117304 0.130239 C\n0.369761 0.176034 0.617304 C\n0.869761 0.323966 0.382696 C\n0.630239 0.676034 0.882696 C\n0.130239 0.823966 0.117304 C\n",
"nsites": 240,
"nelements": 1,
"elements": [
"C"
],
"chemical_system": "C",
"density": 1.6383714871150652,
"density_atomic": 0.0821476160089512,
"volume": 2921.569872141493,
"volume_molar": 7.33087708758803,
"formula_full": "C240",
"formula_reduced": "C",
"formula_anonymous": "A",
"energy": -2122.47105768,
"energy_per_atom": -8.843629407,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2122.47105768,
"band_gap": 1.3604,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.046000Z",
"spacegroup": 205
},
{
"id": "mp-1183897",
"created_at": "2022-09-04T14:44:43.315426Z",
"structure_string": "Cs20\n1.0\n13.375494 0.000000 0.000000\n0.000000 13.375494 0.000000\n0.000000 0.000000 13.375494\nCs\n20\ndirect\n0.875000 0.703483 0.046517 Cs\n0.062325 0.062325 0.062325 Cs\n0.203483 0.453483 0.125000 Cs\n0.812325 0.312325 0.187675 Cs\n0.453483 0.125000 0.203483 Cs\n0.546517 0.625000 0.296517 Cs\n0.187675 0.812325 0.312325 Cs\n0.796517 0.953483 0.375000 Cs\n0.937675 0.562325 0.437675 Cs\n0.125000 0.203483 0.453483 Cs\n0.625000 0.296517 0.546517 Cs\n0.437675 0.937675 0.562325 Cs\n0.296517 0.546517 0.625000 Cs\n0.687675 0.687675 0.687675 Cs\n0.046517 0.875000 0.703483 Cs\n0.953483 0.375000 0.796517 Cs\n0.312325 0.187675 0.812325 Cs\n0.703483 0.046517 0.875000 Cs\n0.562325 0.437675 0.937675 Cs\n0.375000 0.796517 0.953483 Cs\n",
"nsites": 20,
"nelements": 1,
"elements": [
"Cs"
],
"chemical_system": "Cs",
"density": 1.844558345187755,
"density_atomic": 0.008357964131486529,
"volume": 2392.927235073315,
"volume_molar": 72.05272319024556,
"formula_full": "Cs20",
"formula_reduced": "Cs",
"formula_anonymous": "A",
"energy": -17.13450952,
"energy_per_atom": -0.856725476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.13450952,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0715511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.654000Z",
"spacegroup": 213
},
{
"id": "mp-697196",
"created_at": "2022-09-04T14:45:20.607235Z",
"structure_string": "Ta22\n1.0\n10.516577 0.000000 0.000000\n0.000000 10.516577 0.000000\n0.000000 0.000000 4.766210\nTa\n22\ndirect\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.757993 0.432150 0.500000 Ta\n0.242007 0.567850 0.500000 Ta\n0.932150 0.742007 0.000000 Ta\n0.067850 0.257993 0.000000 Ta\n0.432150 0.757993 0.500000 Ta\n0.567850 0.242007 0.500000 Ta\n0.257993 0.067850 0.000000 Ta\n0.742007 0.932150 0.000000 Ta\n0.035151 0.377732 0.500000 Ta\n0.964849 0.622268 0.500000 Ta\n0.877732 0.464849 0.000000 Ta\n0.122268 0.535151 0.000000 Ta\n0.377732 0.035151 0.500000 Ta\n0.622268 0.964849 0.500000 Ta\n0.535151 0.122268 0.000000 Ta\n0.464849 0.877732 0.000000 Ta\n0.102360 0.102360 0.500000 Ta\n0.897640 0.897640 0.500000 Ta\n0.602360 0.397640 0.000000 Ta\n0.397640 0.602360 0.000000 Ta\n",
"nsites": 22,
"nelements": 1,
"elements": [
"Ta"
],
"chemical_system": "Ta",
"density": 12.540166189192433,
"density_atomic": 0.04173502666690942,
"volume": 527.1351609664409,
"volume_molar": 14.42946426765984,
"formula_full": "Ta22",
"formula_reduced": "Ta",
"formula_anonymous": "A",
"energy": -234.22388242,
"energy_per_atom": -10.64654011,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.22388242,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2761434,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.648000Z",
"spacegroup": 136
},
{
"id": "mp-1199894",
"created_at": "2022-09-04T14:42:58.558112Z",
"structure_string": "Si82\n1.0\n7.610454 12.741852 0.000000\n-7.610454 12.741852 0.000000\n0.000000 0.713534 9.876413\nSi\n82\ndirect\n0.454961 0.653551 0.100932 Si\n0.346449 0.545039 0.399068 Si\n0.545039 0.346449 0.899068 Si\n0.653551 0.454961 0.600932 Si\n0.599192 0.678725 0.106205 Si\n0.321275 0.400808 0.393795 Si\n0.400808 0.321275 0.893795 Si\n0.678725 0.599192 0.606205 Si\n0.724024 0.543009 0.233387 Si\n0.456991 0.275976 0.266613 Si\n0.275976 0.456991 0.766613 Si\n0.543009 0.724024 0.733387 Si\n0.884316 0.453219 0.119279 Si\n0.546781 0.115684 0.380721 Si\n0.115684 0.546781 0.880721 Si\n0.453219 0.884316 0.619279 Si\n0.554923 0.343050 0.140616 Si\n0.656950 0.445077 0.359384 Si\n0.445077 0.656950 0.859384 Si\n0.343050 0.554923 0.640616 Si\n0.955027 0.176265 0.992634 Si\n0.823735 0.044973 0.507366 Si\n0.044973 0.823735 0.007366 Si\n0.176265 0.955027 0.492634 Si\n0.930088 0.281174 0.177953 Si\n0.718826 0.069912 0.322047 Si\n0.069912 0.718826 0.822047 Si\n0.281174 0.930088 0.677953 Si\n0.823390 0.127038 0.995518 Si\n0.872962 0.176610 0.504482 Si\n0.176610 0.872962 0.004482 Si\n0.127038 0.823390 0.495518 Si\n0.794108 0.279775 0.312602 Si\n0.720225 0.205892 0.187398 Si\n0.205892 0.720225 0.687398 Si\n0.279775 0.794108 0.812602 Si\n0.351141 0.115820 0.096274 Si\n0.884180 0.648859 0.403726 Si\n0.648859 0.884180 0.903726 Si\n0.115820 0.351141 0.596274 Si\n0.347646 0.274944 0.103812 Si\n0.725056 0.652354 0.396188 Si\n0.652354 0.725056 0.896188 Si\n0.274944 0.347646 0.603812 Si\n0.601176 0.786724 0.266589 Si\n0.213276 0.398824 0.233411 Si\n0.398824 0.213276 0.733411 Si\n0.786724 0.601176 0.766589 Si\n0.450216 0.902851 0.378354 Si\n0.097149 0.549784 0.121646 Si\n0.549784 0.097149 0.621646 Si\n0.902851 0.450216 0.878354 Si\n0.486877 0.024666 0.253012 Si\n0.975334 0.513123 0.246988 Si\n0.513123 0.975334 0.746988 Si\n0.024666 0.486877 0.753012 Si\n0.640293 0.905619 0.142020 Si\n0.094381 0.359707 0.357980 Si\n0.359707 0.094381 0.857980 Si\n0.905619 0.640293 0.642020 Si\n0.292758 0.788112 0.182290 Si\n0.211888 0.707242 0.317710 Si\n0.707242 0.211888 0.817710 Si\n0.788112 0.292758 0.682290 Si\n0.291749 0.924626 0.303470 Si\n0.075374 0.708251 0.196530 Si\n0.708251 0.075374 0.696530 Si\n0.924626 0.291749 0.803470 Si\n0.131842 0.050744 0.997088 Si\n0.949256 0.868158 0.502912 Si\n0.868158 0.949256 0.002912 Si\n0.050744 0.131842 0.497088 Si\n0.214640 0.082396 0.174492 Si\n0.917604 0.785360 0.325508 Si\n0.785360 0.917604 0.825508 Si\n0.082396 0.214640 0.674492 Si\n0.080666 0.213616 0.301069 Si\n0.786384 0.919334 0.198931 Si\n0.919334 0.786384 0.698931 Si\n0.213616 0.080666 0.801069 Si\n0.498051 0.501949 0.250000 Si\n0.501949 0.498051 0.750000 Si\n",
"nsites": 82,
"nelements": 1,
"elements": [
"Si"
],
"chemical_system": "Si",
"density": 1.996515793539283,
"density_atomic": 0.04280963181147445,
"volume": 1915.4567916190576,
"volume_molar": 14.067256608326772,
"formula_full": "Si82",
"formula_reduced": "Si",
"formula_anonymous": "A",
"energy": -434.30838375,
"energy_per_atom": -5.296443704268293,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -434.30838375,
"band_gap": 0.9985,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.375000Z",
"spacegroup": 15
},
{
"id": "mp-1191484",
"created_at": "2022-09-04T14:39:29.957704Z",
"structure_string": "Mn22\n1.0\n-5.575475 -5.575475 0.000000\n-5.575475 0.000000 -5.575475\n0.000000 -5.575475 -5.575475\nMn\n22\ndirect\n0.899909 0.366697 0.366697 Mn\n0.366697 0.899909 0.366697 Mn\n0.366697 0.366697 0.899909 Mn\n0.366697 0.366697 0.366697 Mn\n0.518035 0.160655 0.160655 Mn\n0.160655 0.518035 0.160655 Mn\n0.160655 0.160655 0.518035 Mn\n0.160655 0.160655 0.160655 Mn\n0.279659 0.573447 0.573447 Mn\n0.573447 0.279659 0.573447 Mn\n0.573447 0.573447 0.279659 Mn\n0.573447 0.573447 0.573447 Mn\n0.978060 0.673980 0.673980 Mn\n0.673980 0.978060 0.673980 Mn\n0.673980 0.673980 0.978060 Mn\n0.673980 0.673980 0.673980 Mn\n0.198439 0.801561 0.198439 Mn\n0.198439 0.801561 0.801561 Mn\n0.198439 0.198439 0.801561 Mn\n0.801561 0.198439 0.801561 Mn\n0.801561 0.198439 0.198439 Mn\n0.801561 0.801561 0.198439 Mn\n",
"nsites": 22,
"nelements": 1,
"elements": [
"Mn"
],
"chemical_system": "Mn",
"density": 5.789877363368063,
"density_atomic": 0.06346686795532967,
"volume": 346.6375560786206,
"volume_molar": 9.488637070035667,
"formula_full": "Mn22",
"formula_reduced": "Mn",
"formula_anonymous": "A",
"energy": -183.81946655,
"energy_per_atom": -8.355430297727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.81946655,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.9884061,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.072000Z",
"spacegroup": 216
},
{
"id": "mp-989695",
"created_at": "2022-09-04T14:46:56.119189Z",
"structure_string": "Cu4\n1.0\n1.278814 -2.214971 0.000000\n1.278814 2.214971 0.000000\n0.000000 0.000000 8.343082\nCu\n4\ndirect\n0.000000 0.000000 0.000000 Cu\n0.333333 0.666667 0.250000 Cu\n0.000000 0.000000 0.500000 Cu\n0.666667 0.333333 0.750000 Cu\n",
"nsites": 4,
"nelements": 1,
"elements": [
"Cu"
],
"chemical_system": "Cu",
"density": 8.930286104733547,
"density_atomic": 0.08463072415000558,
"volume": 47.26415897032988,
"volume_molar": 7.11578545555858,
"formula_full": "Cu4",
"formula_reduced": "Cu",
"formula_anonymous": "A",
"energy": -16.37376234,
"energy_per_atom": -4.093440585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.37376234,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.828000Z",
"spacegroup": 194
},
{
"id": "mp-1189505",
"created_at": "2022-09-04T14:44:27.822195Z",
"structure_string": "N16\n1.0\n0.000000 0.000000 -4.239789\n0.000000 -9.460163 0.000000\n-9.709648 0.000000 0.000000\nN\n16\ndirect\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.377713 N\n0.000000 0.000000 0.122287 N\n0.000000 0.500000 0.622287 N\n0.000000 0.000000 0.877713 N\n0.888135 0.614897 0.000000 N\n0.111865 0.385103 0.000000 N\n0.888135 0.885103 0.500000 N\n0.111865 0.114897 0.500000 N\n0.466871 0.750000 0.250000 N\n0.533129 0.250000 0.250000 N\n0.533129 0.250000 0.750000 N\n0.466871 0.750000 0.750000 N\n",
"nsites": 16,
"nelements": 1,
"elements": [
"N"
],
"chemical_system": "N",
"density": 0.955561311721699,
"density_atomic": 0.04108408637285692,
"volume": 389.4451942971949,
"volume_molar": 14.658086114770356,
"formula_full": "N16",
"formula_reduced": "N",
"formula_anonymous": "A",
"energy": -98.54534138,
"energy_per_atom": -6.15908383625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.54534138,
"band_gap": 0.2718000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0003203,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.452000Z",
"spacegroup": 53
},
{
"id": "mp-561367",
"created_at": "2022-09-04T14:46:23.697263Z",
"structure_string": "F4\n1.0\n1.640308 2.751279 0.000000\n-1.640308 2.751279 0.000000\n0.000000 1.535578 7.090378\nF\n4\ndirect\n0.494965 0.494965 0.599142 F\n0.050246 0.050246 0.900882 F\n0.505035 0.505035 0.400858 F\n0.949754 0.949754 0.099118 F\n",
"nsites": 4,
"nelements": 1,
"elements": [
"F"
],
"chemical_system": "F",
"density": 1.971817735041903,
"density_atomic": 0.06250295792011784,
"volume": 63.99697123314094,
"volume_molar": 9.634969224491138,
"formula_full": "F4",
"formula_reduced": "F",
"formula_anonymous": "A",
"energy": -7.60855576,
"energy_per_atom": -1.90213894,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.60855576,
"band_gap": 2.4556,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0029613,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.299000Z",
"spacegroup": 12
},
{
"id": "mp-1179414",
"created_at": "2022-09-04T14:45:06.408868Z",
"structure_string": "Sn8\n1.0\n4.898588 2.262701 -1.654551\n-4.898588 2.262701 1.654551\n0.033039 0.000000 10.304749\nSn\n8\ndirect\n0.500000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.005470 0.005470 0.750000 Sn\n0.994530 0.994530 0.250000 Sn\n0.252093 0.757547 0.622318 Sn\n0.757547 0.252093 0.877682 Sn\n0.747907 0.242453 0.377682 Sn\n0.242453 0.747907 0.122318 Sn\n",
"nsites": 8,
"nelements": 1,
"elements": [
"Sn"
],
"chemical_system": "Sn",
"density": 6.895898152329875,
"density_atomic": 0.03498278944849267,
"volume": 228.68387930524798,
"volume_molar": 17.21458138398818,
"formula_full": "Sn8",
"formula_reduced": "Sn",
"formula_anonymous": "A",
"energy": -31.3046811,
"energy_per_atom": -3.9130851375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.3046811,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0069178,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.486000Z",
"spacegroup": 71
},
{
"id": "mp-1190171",
"created_at": "2022-09-04T14:48:28.630528Z",
"structure_string": "C16\n1.0\n2.526018 0.000000 0.000000\n0.000000 4.159595 0.000000\n0.000000 0.000000 9.072088\nC\n16\ndirect\n0.750000 0.423520 0.695227 C\n0.750000 0.076480 0.195227 C\n0.250000 0.576480 0.304773 C\n0.250000 0.923520 0.804773 C\n0.250000 0.198409 0.689480 C\n0.250000 0.301591 0.189480 C\n0.750000 0.801591 0.310520 C\n0.750000 0.698409 0.810520 C\n0.250000 0.408205 0.020556 C\n0.250000 0.091795 0.520556 C\n0.750000 0.591795 0.979444 C\n0.750000 0.908205 0.479444 C\n0.250000 0.068374 0.963167 C\n0.250000 0.431626 0.463167 C\n0.750000 0.931626 0.036833 C\n0.750000 0.568374 0.536833 C\n",
"nsites": 16,
"nelements": 1,
"elements": [
"C"
],
"chemical_system": "C",
"density": 3.3476701266416686,
"density_atomic": 0.16785150513833555,
"volume": 95.3223504717073,
"volume_molar": 3.5877788257167107,
"formula_full": "C16",
"formula_reduced": "C",
"formula_anonymous": "A",
"energy": -142.97592617,
"energy_per_atom": -8.935995385625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.97592617,
"band_gap": 4.3505,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:46.210000Z",
"spacegroup": 62
},
{
"id": "mp-74",
"created_at": "2022-09-04T14:44:14.826248Z",
"structure_string": "Rh1\n1.0\n0.000000 1.921949 1.921949\n1.921949 0.000000 1.921949\n1.921949 1.921949 0.000000\nRh\n1\ndirect\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Rh"
],
"chemical_system": "Rh",
"density": 12.034612504828418,
"density_atomic": 0.07042784935807943,
"volume": 14.198928536290465,
"volume_molar": 8.550794628672195,
"formula_full": "Rh1",
"formula_reduced": "Rh",
"formula_anonymous": "A",
"energy": -7.36430787,
"energy_per_atom": -7.36430787,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.36430787,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0064721,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.841000Z",
"spacegroup": 225
}
]
}