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=decomposes_to&page=66",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=64",
"results": [
{
"id": "mp-1213192",
"created_at": "2022-09-04T14:41:00.001956Z",
"structure_string": "Dy4 Fe34 C6\n1.0\n4.324044 -7.489464 0.000000\n4.324044 7.489464 0.000000\n0.000000 0.000000 8.347796\nDy Fe C\n4 34 6\ndirect\n0.333333 0.666667 0.250000 Dy\n0.666667 0.333333 0.750000 Dy\n0.000000 0.000000 0.250000 Dy\n0.000000 0.000000 0.750000 Dy\n0.378378 0.052266 0.250000 Fe\n0.621622 0.947734 0.750000 Fe\n0.947734 0.326112 0.250000 Fe\n0.052266 0.378378 0.750000 Fe\n0.052266 0.673888 0.750000 Fe\n0.947734 0.621622 0.250000 Fe\n0.673888 0.621622 0.250000 Fe\n0.326112 0.947734 0.750000 Fe\n0.326112 0.378378 0.750000 Fe\n0.673888 0.052266 0.250000 Fe\n0.621622 0.673888 0.750000 Fe\n0.378378 0.326112 0.250000 Fe\n0.333333 0.666667 0.607652 Fe\n0.666667 0.333333 0.392348 Fe\n0.666667 0.333333 0.107652 Fe\n0.333333 0.666667 0.892348 Fe\n0.168323 0.336646 0.019749 Fe\n0.831677 0.663354 0.980251 Fe\n0.663354 0.831677 0.019749 Fe\n0.831677 0.663354 0.519749 Fe\n0.336646 0.168323 0.980251 Fe\n0.168323 0.336646 0.480251 Fe\n0.168323 0.831677 0.019749 Fe\n0.336646 0.168323 0.519749 Fe\n0.831677 0.168323 0.980251 Fe\n0.663354 0.831677 0.480251 Fe\n0.831677 0.168323 0.519749 Fe\n0.168323 0.831677 0.480251 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.165659 0.331318 0.250000 C\n0.834341 0.668682 0.750000 C\n0.668682 0.834341 0.250000 C\n0.331318 0.165659 0.750000 C\n0.165659 0.834341 0.250000 C\n0.834341 0.165659 0.750000 C\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Dy",
"Fe",
"C"
],
"chemical_system": "C-Dy-Fe",
"density": 8.048952254989933,
"density_atomic": 0.08137856198476266,
"volume": 540.6829381949335,
"volume_molar": 7.400156273500614,
"formula_full": "Dy4 Fe34 C6",
"formula_reduced": "Dy2Fe17C3",
"formula_anonymous": "A2B3C17",
"energy": -365.32795016,
"energy_per_atom": -8.302907958181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.32795016,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 70.5553886,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.700000Z",
"spacegroup": 194
},
{
"id": "mp-1210911",
"created_at": "2022-09-04T14:41:00.002930Z",
"structure_string": "Lu4 Al18 Ir6\n1.0\n3.783670 -6.502162 0.000000\n3.783670 6.502162 0.000000\n0.000000 0.000000 9.411104\nLu Al Ir\n4 18 6\ndirect\n0.995909 0.669377 0.250000 Lu\n0.004091 0.330623 0.750000 Lu\n0.669377 0.995909 0.250000 Lu\n0.330623 0.004091 0.750000 Lu\n0.125830 0.125830 0.250000 Al\n0.874170 0.874170 0.750000 Al\n0.000838 0.334531 0.074024 Al\n0.999162 0.665469 0.925976 Al\n0.999162 0.665469 0.574024 Al\n0.334531 0.000838 0.425976 Al\n0.000838 0.334531 0.425976 Al\n0.665469 0.999162 0.574024 Al\n0.665469 0.999162 0.925976 Al\n0.334531 0.000838 0.074024 Al\n0.333313 0.333313 0.556116 Al\n0.666687 0.666687 0.443884 Al\n0.666687 0.666687 0.056116 Al\n0.333313 0.333313 0.943884 Al\n0.337307 0.547268 0.250000 Al\n0.662693 0.452732 0.750000 Al\n0.547268 0.337307 0.250000 Al\n0.452732 0.662693 0.750000 Al\n0.672159 0.327841 0.000000 Ir\n0.327841 0.672159 0.000000 Ir\n0.327841 0.672159 0.500000 Ir\n0.672159 0.327841 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Lu",
"Al",
"Ir"
],
"chemical_system": "Al-Ir-Lu",
"density": 8.387018028308269,
"density_atomic": 0.06046672204234755,
"volume": 463.06462553717313,
"volume_molar": 9.959429842719812,
"formula_full": "Lu4 Al18 Ir6",
"formula_reduced": "Lu2(Al3Ir)3",
"formula_anonymous": "A2B3C9",
"energy": -162.07149682,
"energy_per_atom": -5.788267743571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.07149682,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000437,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.761000Z",
"spacegroup": 63
},
{
"id": "mp-757115",
"created_at": "2022-09-04T14:41:00.010131Z",
"structure_string": "K2 Sb10 O26\n1.0\n3.345656 -4.544423 0.000000\n3.345656 4.544423 0.000000\n0.000000 0.000000 17.061606\nK Sb O\n2 10 26\ndirect\n0.902895 0.154446 0.750000 K\n0.154446 0.902895 0.250000 K\n0.000115 0.000115 0.000000 Sb\n0.000115 0.000115 0.500000 Sb\n0.233678 0.770288 0.638148 Sb\n0.770288 0.233678 0.361852 Sb\n0.233678 0.770288 0.861852 Sb\n0.770288 0.233678 0.138148 Sb\n0.614217 0.386419 0.922350 Sb\n0.614217 0.386419 0.577650 Sb\n0.386419 0.614217 0.422350 Sb\n0.386419 0.614217 0.077650 Sb\n0.528136 0.071079 0.866015 O\n0.528136 0.071079 0.633985 O\n0.071079 0.528136 0.366015 O\n0.071079 0.528136 0.133985 O\n0.310984 0.310984 0.000000 O\n0.310984 0.310984 0.500000 O\n0.444542 0.551904 0.651211 O\n0.016352 0.985717 0.886984 O\n0.985717 0.016352 0.386984 O\n0.180417 0.815673 0.750000 O\n0.775360 0.225897 0.490101 O\n0.551904 0.444542 0.348789 O\n0.225897 0.775360 0.990101 O\n0.985717 0.016352 0.113016 O\n0.444542 0.551904 0.848789 O\n0.551904 0.444542 0.151211 O\n0.815673 0.180417 0.250000 O\n0.775360 0.225897 0.009899 O\n0.016352 0.985717 0.613016 O\n0.225897 0.775360 0.509899 O\n0.689325 0.689325 0.000000 O\n0.689325 0.689325 0.500000 O\n0.931458 0.477475 0.867645 O\n0.931458 0.477475 0.632355 O\n0.477475 0.931458 0.367645 O\n0.477475 0.931458 0.132355 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"K",
"Sb",
"O"
],
"chemical_system": "K-O-Sb",
"density": 5.47882414123413,
"density_atomic": 0.07324427056905095,
"volume": 518.8119112221283,
"volume_molar": 8.22199567722179,
"formula_full": "K2 Sb10 O26",
"formula_reduced": "KSb5O13",
"formula_anonymous": "AB5C13",
"energy": -244.00670409000003,
"energy_per_atom": -6.421229055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.14470409,
"band_gap": 0.7755000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002754,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.290000Z",
"spacegroup": 40
},
{
"id": "mp-771306",
"created_at": "2022-09-04T14:41:00.013279Z",
"structure_string": "Dy4 P8 O26\n1.0\n3.394320 5.988774 0.000000\n-3.394320 5.988774 0.000000\n0.000000 3.597326 12.492852\nDy P O\n4 8 26\ndirect\n0.689555 0.694007 0.450020 Dy\n0.694007 0.689555 0.950020 Dy\n0.305993 0.310445 0.049980 Dy\n0.310445 0.305993 0.549980 Dy\n0.760196 0.773270 0.159662 P\n0.773270 0.760196 0.659662 P\n0.839860 0.137091 0.366038 P\n0.862909 0.160140 0.133962 P\n0.137091 0.839860 0.866038 P\n0.160140 0.862909 0.633962 P\n0.226730 0.239804 0.340338 P\n0.239804 0.226730 0.840338 P\n0.876811 0.897921 0.397083 O\n0.898307 0.907747 0.153196 O\n0.897921 0.876811 0.897083 O\n0.907747 0.898307 0.653196 O\n0.693392 0.705323 0.275911 O\n0.923999 0.574634 0.094923 O\n0.562651 0.925489 0.093298 O\n0.674811 0.316440 0.439759 O\n0.705323 0.693392 0.775911 O\n0.574634 0.923999 0.594923 O\n0.925489 0.562651 0.593298 O\n0.755070 0.244930 0.250000 O\n0.683560 0.325189 0.060241 O\n0.316440 0.674811 0.939759 O\n0.244930 0.755070 0.750000 O\n0.074511 0.437349 0.406702 O\n0.425366 0.076001 0.405077 O\n0.294677 0.306608 0.224089 O\n0.325189 0.683560 0.560241 O\n0.437349 0.074511 0.906702 O\n0.076001 0.425366 0.905077 O\n0.306608 0.294677 0.724089 O\n0.092253 0.101693 0.346804 O\n0.102079 0.123189 0.102917 O\n0.101693 0.092253 0.846804 O\n0.123189 0.102079 0.602917 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Dy",
"P",
"O"
],
"chemical_system": "Dy-O-P",
"density": 4.295241886544565,
"density_atomic": 0.07481717375509268,
"volume": 507.90477764356075,
"volume_molar": 8.049142272752697,
"formula_full": "Dy4 P8 O26",
"formula_reduced": "Dy2P4O13",
"formula_anonymous": "A2B4C13",
"energy": -309.6122455100001,
"energy_per_atom": -8.147690671315791,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.75024551,
"band_gap": 5.2257,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004335,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.627000Z",
"spacegroup": 15
},
{
"id": "mp-558289",
"created_at": "2022-09-04T14:41:00.015489Z",
"structure_string": "U4 Ag8 Se8 O32\n1.0\n6.633157 0.000000 0.000000\n0.000000 5.998611 0.000000\n0.000000 3.582182 21.392007\nU Ag Se O\n4 8 8 32\ndirect\n0.589372 0.277754 0.145171 U\n0.089372 0.722246 0.354829 U\n0.410628 0.722246 0.854829 U\n0.910628 0.277754 0.645171 U\n0.596384 0.269399 0.339508 Ag\n0.096384 0.730601 0.160492 Ag\n0.604064 0.761450 0.458479 Ag\n0.104064 0.238550 0.041521 Ag\n0.395936 0.238550 0.541521 Ag\n0.403616 0.730601 0.660492 Ag\n0.895936 0.761450 0.958479 Ag\n0.903616 0.269399 0.839508 Ag\n0.561486 0.804311 0.275110 Se\n0.155213 0.737777 0.523795 Se\n0.438514 0.195689 0.724890 Se\n0.655213 0.262223 0.976205 Se\n0.844787 0.262223 0.476205 Se\n0.061486 0.195689 0.224890 Se\n0.938514 0.804311 0.775110 Se\n0.344787 0.737777 0.023795 Se\n0.748373 0.332858 0.545069 O\n0.808683 0.540249 0.664421 O\n0.640205 0.086267 0.250874 O\n0.639685 0.532854 0.932262 O\n0.308683 0.459751 0.835579 O\n0.721324 0.662208 0.803515 O\n0.558464 0.151260 0.656778 O\n0.058464 0.848740 0.843222 O\n0.623485 0.166926 0.448076 O\n0.492332 0.012175 0.127008 O\n0.992332 0.987825 0.372992 O\n0.507668 0.987825 0.872992 O\n0.751627 0.332858 0.045069 O\n0.876515 0.166926 0.948076 O\n0.360315 0.467146 0.067738 O\n0.278676 0.337792 0.196485 O\n0.221324 0.337792 0.696485 O\n0.441536 0.848740 0.343222 O\n0.248373 0.667142 0.954931 O\n0.691317 0.540249 0.164421 O\n0.778676 0.662208 0.303515 O\n0.860315 0.532854 0.432262 O\n0.251627 0.667142 0.454931 O\n0.140205 0.913733 0.249126 O\n0.007668 0.012175 0.627008 O\n0.359795 0.913733 0.749126 O\n0.941536 0.151260 0.156778 O\n0.859795 0.086267 0.750874 O\n0.139685 0.467146 0.567738 O\n0.123485 0.833074 0.051924 O\n0.191317 0.459751 0.335579 O\n0.376515 0.833074 0.551924 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"U",
"Ag",
"Se",
"O"
],
"chemical_system": "Ag-O-Se-U",
"density": 5.772058924895493,
"density_atomic": 0.06109150656487013,
"volume": 851.1821515611782,
"volume_molar": 9.857574479040517,
"formula_full": "U4 Ag8 Se8 O32",
"formula_reduced": "UAg2(SeO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -346.30361073999995,
"energy_per_atom": -6.659684821923076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.31961074,
"band_gap": 1.3916,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001373,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.524000Z",
"spacegroup": 14
},
{
"id": "mp-1227667",
"created_at": "2022-09-04T14:41:00.022828Z",
"structure_string": "Ba2 Sr2 V8 Cu8 O32\n1.0\n-6.451568 6.451568 4.083268\n6.451568 -6.451568 4.083268\n6.451568 6.451568 -4.083268\nBa Sr V Cu O\n2 2 8 8 32\ndirect\n0.500000 0.500000 0.000000 Ba\n0.750000 0.250000 0.500000 Ba\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Sr\n0.125000 0.319462 0.694462 V\n0.625000 0.430538 0.305538 V\n0.680538 0.375000 0.805538 V\n0.569462 0.875000 0.194462 V\n0.125000 0.779665 0.154665 V\n0.625000 0.970335 0.845335 V\n0.220335 0.375000 0.345335 V\n0.029665 0.875000 0.654665 V\n0.919005 0.903403 0.333014 Cu\n0.679611 0.846597 0.515602 Cu\n0.570389 0.585990 0.666986 Cu\n0.330995 0.164010 0.484398 Cu\n0.096597 0.429611 0.015602 Cu\n0.835990 0.320389 0.166986 Cu\n0.414010 0.080995 0.984398 Cu\n0.153403 0.669005 0.833014 Cu\n0.819846 0.457400 0.319808 O\n0.112408 0.292600 0.862446 O\n0.137592 0.500039 0.680192 O\n0.430154 0.249961 0.137554 O\n0.542600 0.862408 0.362446 O\n0.750039 0.887592 0.180192 O\n0.499961 0.180154 0.637554 O\n0.707400 0.569846 0.819808 O\n0.630366 0.805951 0.859950 O\n0.303999 0.944049 0.324415 O\n0.946001 0.770417 0.140050 O\n0.619634 0.979583 0.675585 O\n0.194049 0.053999 0.824415 O\n0.020417 0.696001 0.640050 O\n0.229583 0.369634 0.175585 O\n0.055951 0.380366 0.359950 O\n0.622727 0.307493 0.953099 O\n0.895606 0.442507 0.815234 O\n0.354394 0.669628 0.046901 O\n0.627273 0.080372 0.184766 O\n0.692507 0.645606 0.315234 O\n0.919628 0.104394 0.546901 O\n0.330372 0.377273 0.684766 O\n0.557493 0.372727 0.453099 O\n0.097050 0.945628 0.504843 O\n0.809215 0.804372 0.651423 O\n0.440785 0.592207 0.495157 O\n0.152950 0.157793 0.348577 O\n0.054372 0.559215 0.151423 O\n0.842207 0.190785 0.995157 O\n0.407793 0.902950 0.848577 O\n0.195628 0.847050 0.004843 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"V",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O-Sr-V",
"density": 4.586634877112009,
"density_atomic": 0.07649004366340612,
"volume": 679.8270403508412,
"volume_molar": 7.873104095090318,
"formula_full": "Ba2 Sr2 V8 Cu8 O32",
"formula_reduced": "BaSrV4(CuO4)4",
"formula_anonymous": "ABC4D4E16",
"energy": -380.63933954,
"energy_per_atom": -7.319987298846153,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.05533954,
"band_gap": 0.3759000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0039082,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.017000Z",
"spacegroup": 122
},
{
"id": "mp-768606",
"created_at": "2022-09-04T14:41:00.298767Z",
"structure_string": "Li8 Mn4 Si4 C4 O28\n1.0\n0.234335 6.317859 5.057314\n0.234441 -6.318431 5.058044\n8.196661 0.000222 -4.863615\nLi Mn Si C O\n8 4 4 4 28\ndirect\n0.474030 0.978352 0.235885 Li\n0.973939 0.478340 0.235816 Li\n0.228333 0.223879 0.235855 Li\n0.728315 0.723905 0.235854 Li\n0.026001 0.521595 0.764108 Li\n0.526105 0.021664 0.764159 Li\n0.271685 0.276091 0.764143 Li\n0.771683 0.776073 0.764153 Li\n0.445278 0.695402 0.340139 Mn\n0.054702 0.804631 0.659922 Mn\n0.945331 0.195507 0.340122 Mn\n0.554532 0.304462 0.659676 Mn\n0.696534 0.446545 0.424948 Si\n0.196454 0.946456 0.424923 Si\n0.803460 0.053469 0.575055 Si\n0.303518 0.553557 0.575101 Si\n0.768236 0.018252 0.055811 C\n0.268157 0.518156 0.055735 C\n0.731779 0.481741 0.944171 C\n0.231871 0.981831 0.944279 C\n0.322008 0.071972 0.090309 O\n0.821909 0.571885 0.090216 O\n0.178065 0.428025 0.909703 O\n0.678142 0.928095 0.909781 O\n0.914343 0.164421 0.114331 O\n0.414274 0.664315 0.114280 O\n0.585670 0.335593 0.885658 O\n0.085744 0.835691 0.885768 O\n0.726986 0.977003 0.168349 O\n0.226884 0.476892 0.168257 O\n0.773023 0.523016 0.831643 O\n0.273110 0.023079 0.831737 O\n0.653396 0.903460 0.399414 O\n0.153488 0.403587 0.399431 O\n0.846596 0.596526 0.600607 O\n0.346515 0.096443 0.600565 O\n0.549879 0.299483 0.457554 O\n0.049905 0.799504 0.457690 O\n0.950100 0.200510 0.542426 O\n0.450122 0.700518 0.542387 O\n0.593955 0.546892 0.318444 O\n0.094001 0.046951 0.318501 O\n0.796892 0.344135 0.318340 O\n0.296776 0.844025 0.318282 O\n0.703091 0.155903 0.681629 O\n0.203186 0.655966 0.681741 O\n0.906016 0.953129 0.681583 O\n0.405979 0.453072 0.681520 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Si",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-Si",
"density": 2.7260859288556865,
"density_atomic": 0.08917688409302052,
"volume": 538.256079343736,
"volume_molar": 6.753028905695222,
"formula_full": "Li8 Mn4 Si4 C4 O28",
"formula_reduced": "Li2MnSiCO7",
"formula_anonymous": "ABCD2E7",
"energy": -360.66059296,
"energy_per_atom": -7.513762353333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.75259296,
"band_gap": 0.9821,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.982000Z",
"spacegroup": 11
},
{
"id": "mp-1218846",
"created_at": "2022-09-04T14:41:00.435232Z",
"structure_string": "Sr2 Co1 Ru1 O6\n1.0\n4.832455 -2.820640 0.000000\n4.832455 2.820640 0.000000\n3.186086 0.000000 4.599727\nSr Co Ru O\n2 1 1 6\ndirect\n0.250446 0.250446 0.250446 Sr\n0.749554 0.749554 0.749554 Sr\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Ru\n0.718161 0.242003 0.795834 O\n0.281839 0.757997 0.204166 O\n0.757997 0.204166 0.281839 O\n0.795834 0.718161 0.242003 O\n0.242003 0.795834 0.718161 O\n0.204166 0.281839 0.757997 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Co",
"Ru",
"O"
],
"chemical_system": "Co-O-Ru-Sr",
"density": 5.710711175041641,
"density_atomic": 0.07974849004227094,
"volume": 125.39422369877433,
"volume_molar": 7.551416656049469,
"formula_full": "Sr2 Co1 Ru1 O6",
"formula_reduced": "Sr2CoRuO6",
"formula_anonymous": "ABC2D6",
"energy": -70.70557754000001,
"energy_per_atom": -7.070557754000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.94557754,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.3949598,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.536000Z",
"spacegroup": 148
},
{
"id": "mp-1223311",
"created_at": "2022-09-04T14:41:00.591882Z",
"structure_string": "K1 Rb1 Cl2\n1.0\n7.695721 -2.312493 0.000000\n7.695721 2.312493 0.000000\n7.000838 0.000000 3.944618\nK Rb Cl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Rb\n0.253953 0.253953 0.253953 Cl\n0.746047 0.746047 0.746047 Cl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"K",
"Rb",
"Cl"
],
"chemical_system": "Cl-K-Rb",
"density": 2.311900756718781,
"density_atomic": 0.028490187162101117,
"volume": 140.39921806203412,
"volume_molar": 21.1375963440876,
"formula_full": "K1 Rb1 Cl2",
"formula_reduced": "KRbCl2",
"formula_anonymous": "ABC2",
"energy": -14.78228159,
"energy_per_atom": -3.6955703975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.55428159,
"band_gap": 4.9089,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007934,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.139000Z",
"spacegroup": 166
},
{
"id": "mp-9852",
"created_at": "2022-09-04T14:41:00.734112Z",
"structure_string": "Tm2 P10\n1.0\n9.361712 0.000000 0.000000\n0.000000 4.920798 0.000000\n0.000000 1.136828 5.194624\nTm P\n2 10\ndirect\n0.250000 0.997462 0.346721 Tm\n0.750000 0.002538 0.653279 Tm\n0.250000 0.728589 0.890903 P\n0.750000 0.271411 0.109097 P\n0.406607 0.383344 0.956772 P\n0.906607 0.616656 0.043228 P\n0.593393 0.616656 0.043228 P\n0.093393 0.383344 0.956772 P\n0.471625 0.283343 0.594529 P\n0.971625 0.716657 0.405471 P\n0.528375 0.716657 0.405471 P\n0.028375 0.283343 0.594529 P\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Tm",
"P"
],
"chemical_system": "P-Tm",
"density": 4.493813621697567,
"density_atomic": 0.050146002075744045,
"volume": 239.30123047245834,
"volume_molar": 12.009214116219546,
"formula_full": "Tm2 P10",
"formula_reduced": "TmP5",
"formula_anonymous": "AB5",
"energy": -69.30361657,
"energy_per_atom": -5.7753013808333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.30361657,
"band_gap": 0.1259000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001664,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.028000Z",
"spacegroup": 11
},
{
"id": "mp-753547",
"created_at": "2022-09-04T14:41:01.199470Z",
"structure_string": "Li8 Ni4 P8 O28\n1.0\n-4.748789 6.077790 0.295745\n-5.583115 -6.247942 -0.176738\n-0.292669 -3.042407 8.105690\nLi Ni P O\n8 4 8 28\ndirect\n0.792161 0.001284 0.459247 Li\n0.292137 0.501312 0.459246 Li\n0.707905 0.498758 0.540747 Li\n0.207796 0.998604 0.540832 Li\n0.823751 0.880844 0.842925 Li\n0.323755 0.380752 0.843026 Li\n0.676293 0.619309 0.157017 Li\n0.176297 0.119217 0.156952 Li\n0.097795 0.661044 0.733652 Ni\n0.902439 0.338815 0.266636 Ni\n0.597791 0.161115 0.733575 Ni\n0.402204 0.838946 0.266767 Ni\n0.789565 0.996111 0.130178 P\n0.289519 0.496066 0.130218 P\n0.710553 0.503965 0.869899 P\n0.210340 0.003873 0.869656 P\n0.985976 0.725032 0.351037 P\n0.486009 0.225026 0.350993 P\n0.514027 0.774972 0.649002 P\n0.013990 0.275000 0.648956 P\n0.068373 0.863639 0.820096 O\n0.568411 0.363457 0.821109 O\n0.431518 0.636510 0.179339 O\n0.931704 0.136527 0.179052 O\n0.676025 0.215896 0.339419 O\n0.176043 0.715890 0.339543 O\n0.823937 0.284094 0.660500 O\n0.323973 0.784078 0.660519 O\n0.223241 0.516632 0.948059 O\n0.723428 0.016865 0.948024 O\n0.276152 0.982704 0.051903 O\n0.776828 0.483388 0.052008 O\n0.974706 0.812859 0.482994 O\n0.474710 0.312809 0.483006 O\n0.525309 0.687184 0.516986 O\n0.025276 0.187262 0.516930 O\n0.900194 0.834208 0.169475 O\n0.400258 0.334231 0.169489 O\n0.599803 0.665806 0.830524 O\n0.099759 0.165780 0.830448 O\n0.639687 0.942246 0.639650 O\n0.139681 0.442255 0.639703 O\n0.860331 0.557768 0.360360 O\n0.360274 0.057735 0.360209 O\n0.650468 0.939880 0.239270 O\n0.150531 0.439940 0.239375 O\n0.849511 0.560134 0.760697 O\n0.349568 0.060177 0.760750 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.1314244603332915,
"density_atomic": 0.0917960887349928,
"volume": 522.8980957845793,
"volume_molar": 6.56034569989729,
"formula_full": "Li8 Ni4 P8 O28",
"formula_reduced": "Li2NiP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -339.06532974,
"energy_per_atom": -7.06386103625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.66532974,
"band_gap": 3.8381,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.294000Z",
"spacegroup": 2
},
{
"id": "mvc-14327",
"created_at": "2022-09-04T14:41:01.461081Z",
"structure_string": "Zn2 Co2 F10\n1.0\n4.989978 0.035842 -1.845898\n-2.065798 4.831372 -0.704054\n-0.049842 -0.031787 7.487292\nZn Co F\n2 2 10\ndirect\n0.282112 0.529456 0.754579 Zn\n0.725165 0.470883 0.256489 Zn\n0.995530 -0.001701 0.000567 Co\n0.500003 0.002096 0.500702 Co\n0.373842 0.126600 0.250010 F\n0.621860 0.877241 0.752084 F\n0.585150 0.735654 0.377041 F\n0.858424 0.211953 0.126035 F\n0.750408 0.676587 0.047510 F\n0.136492 0.714321 0.457477 F\n0.231038 0.319603 0.951830 F\n0.867799 0.293032 0.545894 F\n0.133451 0.785615 0.874195 F\n0.420340 0.272314 0.626728 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"Co",
"F"
],
"chemical_system": "Co-F-Zn",
"density": 4.038170257016082,
"density_atomic": 0.07761169914482749,
"volume": 180.38517587245795,
"volume_molar": 7.759320858009269,
"formula_full": "Zn2 Co2 F10",
"formula_reduced": "ZnCoF5",
"formula_anonymous": "ABC5",
"energy": -68.26539833,
"energy_per_atom": -4.8760998807142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.36939833000001,
"band_gap": 1.575,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.970000Z",
"spacegroup": 9
}
]
}