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=-energy_per_atom&page=10130",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=10128",
"results": [
{
"id": "mp-1019513",
"created_at": "2022-09-04T14:39:07.214092Z",
"structure_string": "Al6 P6 O24\n1.0\n4.947163 0.000000 0.000000\n0.000000 8.889131 0.000000\n0.000000 0.032176 11.021192\nAl P O\n6 6 24\ndirect\n0.465104 0.750000 0.500000 Al\n0.534896 0.250000 0.500000 Al\n0.750136 0.513116 0.834047 Al\n0.750136 0.986884 0.165953 Al\n0.249864 0.486884 0.165953 Al\n0.249864 0.013116 0.834047 Al\n0.032822 0.750000 0.000000 P\n0.967178 0.250000 0.000000 P\n0.755000 0.513166 0.333199 P\n0.755000 0.986834 0.666801 P\n0.245000 0.486834 0.666801 P\n0.245000 0.013166 0.333199 P\n0.052088 0.527831 0.294188 O\n0.052088 0.972169 0.705812 O\n0.947912 0.472169 0.705812 O\n0.947912 0.027831 0.294188 O\n0.583373 0.476249 0.219739 O\n0.583373 0.023751 0.780261 O\n0.416627 0.523751 0.780261 O\n0.416627 0.976249 0.219739 O\n0.850715 0.683093 0.900303 O\n0.850715 0.816907 0.099697 O\n0.149285 0.316907 0.099697 O\n0.149285 0.183093 0.900303 O\n0.665738 0.663643 0.388842 O\n0.665738 0.836357 0.611158 O\n0.334262 0.336357 0.611158 O\n0.334262 0.163643 0.388842 O\n0.783649 0.371592 0.944204 O\n0.783649 0.128408 0.055796 O\n0.216351 0.628408 0.055796 O\n0.216351 0.871592 0.944204 O\n0.733433 0.386177 0.427700 O\n0.733433 0.113823 0.572300 O\n0.266567 0.613823 0.572300 O\n0.266567 0.886177 0.427700 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 2.5069656740919326,
"density_atomic": 0.07427769294937396,
"volume": 484.6677188067326,
"volume_molar": 8.107603401339563,
"formula_full": "Al6 P6 O24",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -285.60699081,
"energy_per_atom": -7.9335275225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.11899081,
"band_gap": 5.6414,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.298000Z",
"spacegroup": 13
},
{
"id": "mp-1212523",
"created_at": "2022-09-04T14:40:59.185198Z",
"structure_string": "Hf10 Ni2 Sn6\n1.0\n0.000000 0.000000 -5.853555\n-4.291927 -7.433836 0.000000\n-4.291927 7.433836 0.000000\nHf Ni Sn\n10 2 6\ndirect\n0.750000 0.746815 0.746815 Hf\n0.250000 0.253185 0.253185 Hf\n0.750000 0.000000 0.253185 Hf\n0.250000 0.000000 0.746815 Hf\n0.750000 0.253185 0.000000 Hf\n0.250000 0.746815 0.000000 Hf\n0.000000 0.666667 0.333333 Hf\n0.000000 0.333333 0.666667 Hf\n0.500000 0.333333 0.666667 Hf\n0.500000 0.666667 0.333333 Hf\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.750000 0.393174 0.393174 Sn\n0.250000 0.606826 0.606826 Sn\n0.750000 0.000000 0.606826 Sn\n0.250000 0.000000 0.393174 Sn\n0.750000 0.606826 0.000000 Sn\n0.250000 0.393174 0.000000 Sn\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Hf",
"Ni",
"Sn"
],
"chemical_system": "Hf-Ni-Sn",
"density": 11.623328609392907,
"density_atomic": 0.048190064074370244,
"volume": 373.5209808441249,
"volume_molar": 12.496644019203245,
"formula_full": "Hf10 Ni2 Sn6",
"formula_reduced": "Hf5NiSn3",
"formula_anonymous": "AB3C5",
"energy": -142.80435259,
"energy_per_atom": -7.9335751438888895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.80435259,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0059031,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.211000Z",
"spacegroup": 193
},
{
"id": "mp-1176508",
"created_at": "2022-09-04T14:43:24.777711Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n5.890082 0.000000 0.000000\n0.000000 5.187549 0.000000\n0.000000 4.197333 9.500842\nLi V Si O\n4 4 4 16\ndirect\n0.633470 0.914980 0.933618 Li\n0.133470 0.085020 0.566382 Li\n0.866530 0.914980 0.433618 Li\n0.366530 0.085020 0.066382 Li\n0.616007 0.457151 0.348089 V\n0.116007 0.542849 0.151911 V\n0.883993 0.457151 0.848089 V\n0.383993 0.542849 0.651911 V\n0.651415 0.103333 0.637906 Si\n0.151415 0.896667 0.862094 Si\n0.848585 0.103333 0.137906 Si\n0.348585 0.896667 0.362094 Si\n0.659556 0.251365 0.751225 O\n0.135323 0.241312 0.777087 O\n0.418594 0.252457 0.548147 O\n0.836508 0.210135 0.510667 O\n0.336508 0.789865 0.989333 O\n0.918594 0.747543 0.951853 O\n0.840444 0.251365 0.251225 O\n0.364677 0.241312 0.277087 O\n0.635323 0.758688 0.722913 O\n0.159556 0.748635 0.748775 O\n0.081406 0.252457 0.048147 O\n0.663492 0.210135 0.010667 O\n0.163492 0.789865 0.489333 O\n0.581406 0.747543 0.451853 O\n0.864677 0.758688 0.222913 O\n0.340444 0.748635 0.248775 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 3.431271551243492,
"density_atomic": 0.09645225433138621,
"volume": 290.2990727805997,
"volume_molar": 6.243649567079485,
"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
"energy": -222.14050712,
"energy_per_atom": -7.93358954,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.34850712,
"band_gap": 2.3919,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0003888,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.266000Z",
"spacegroup": 14
},
{
"id": "mp-558033",
"created_at": "2022-09-04T14:41:30.837050Z",
"structure_string": "Na2 Ca3 Ta2 O9\n1.0\n8.351098 -2.844110 0.000000\n8.351098 2.844110 0.000000\n7.382488 0.000000 4.829977\nNa Ca Ta O\n2 3 2 9\ndirect\n0.199514 0.199514 0.199514 Na\n0.800486 0.800486 0.800486 Na\n0.371451 0.371451 0.371451 Ca\n0.500000 0.500000 0.500000 Ca\n0.628549 0.628549 0.628549 Ca\n0.064086 0.064086 0.064086 Ta\n0.935914 0.935914 0.935914 Ta\n0.342852 0.186534 0.786743 O\n0.813466 0.657148 0.213257 O\n0.786743 0.342852 0.186534 O\n0.213257 0.813466 0.657148 O\n0.186534 0.786743 0.342852 O\n0.258431 0.000000 0.741569 O\n0.741569 0.258431 0.000000 O\n0.000000 0.741569 0.258431 O\n0.657148 0.213257 0.813466 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Na",
"Ca",
"Ta",
"O"
],
"chemical_system": "Ca-Na-O-Ta",
"density": 4.864301483880833,
"density_atomic": 0.06973566630490924,
"volume": 229.43783070835352,
"volume_molar": 8.635668201217221,
"formula_full": "Na2 Ca3 Ta2 O9",
"formula_reduced": "Na2Ca3Ta2O9",
"formula_anonymous": "A2B2C3D9",
"energy": -126.93843285,
"energy_per_atom": -7.933652053125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.75543285,
"band_gap": 3.7107,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008935,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.674000Z",
"spacegroup": 155
},
{
"id": "mp-1047822",
"created_at": "2022-09-04T14:41:15.108711Z",
"structure_string": "Zn2 Mo8 O18\n1.0\n8.805655 0.000000 0.000000\n0.000000 8.805655 0.000000\n0.000000 0.000000 4.986397\nZn Mo O\n2 8 18\ndirect\n0.500000 0.000000 0.100119 Zn\n0.000000 0.500000 0.899881 Zn\n0.596988 0.289285 0.660873 Mo\n0.710715 0.596988 0.339127 Mo\n0.210715 0.096988 0.660873 Mo\n0.096988 0.789285 0.339127 Mo\n0.403012 0.710715 0.660873 Mo\n0.789285 0.903012 0.660873 Mo\n0.903012 0.210715 0.339127 Mo\n0.289285 0.403012 0.339127 Mo\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.226028 0.450286 0.999447 O\n0.950286 0.273972 0.999447 O\n0.049714 0.726028 0.999447 O\n0.773972 0.549714 0.999447 O\n0.273972 0.049714 0.000553 O\n0.549714 0.226028 0.000553 O\n0.450286 0.773972 0.000553 O\n0.726028 0.950286 0.000553 O\n0.610165 0.792899 0.493995 O\n0.292899 0.889835 0.493995 O\n0.707101 0.110165 0.493995 O\n0.389835 0.207101 0.493995 O\n0.110165 0.292899 0.506005 O\n0.207101 0.610165 0.506005 O\n0.792899 0.389835 0.506005 O\n0.889835 0.707101 0.506005 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zn",
"Mo",
"O"
],
"chemical_system": "Mo-O-Zn",
"density": 5.094990759659533,
"density_atomic": 0.07241822011775718,
"volume": 386.6430292607303,
"volume_molar": 8.315781236003273,
"formula_full": "Zn2 Mo8 O18",
"formula_reduced": "ZnMo4O9",
"formula_anonymous": "AB4C9",
"energy": -222.14412616,
"energy_per_atom": -7.933718791428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.16212616,
"band_gap": 0.6477999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0017857,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.490000Z",
"spacegroup": 85
},
{
"id": "mp-1077235",
"created_at": "2022-09-04T14:40:34.354295Z",
"structure_string": "Sm2 O4\n1.0\n3.788861 0.000000 0.000000\n0.000000 4.262570 0.000000\n0.000000 1.567236 6.117989\nSm O\n2 4\ndirect\n0.250000 0.820349 0.309664 Sm\n0.750000 0.179651 0.690336 Sm\n0.250000 0.260734 0.461488 O\n0.750000 0.739266 0.538512 O\n0.750000 0.825857 0.050296 O\n0.250000 0.174143 0.949704 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sm",
"O"
],
"chemical_system": "O-Sm",
"density": 6.1293854086564235,
"density_atomic": 0.060724278262373595,
"volume": 98.80726740094929,
"volume_molar": 9.917187873324599,
"formula_full": "Sm2 O4",
"formula_reduced": "SmO2",
"formula_anonymous": "AB2",
"energy": -47.60245135,
"energy_per_atom": -7.933741891666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.85445135,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0005539,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.310000Z",
"spacegroup": 11
},
{
"id": "mp-1227123",
"created_at": "2022-09-04T14:44:11.505275Z",
"structure_string": "Ca2 La2 Fe2 O8\n1.0\n2.756431 -6.201481 0.000000\n2.756431 6.201481 0.000000\n0.000000 0.000000 5.507384\nCa La Fe O\n2 2 2 8\ndirect\n0.895409 0.104591 0.250000 Ca\n0.104591 0.895409 0.750000 Ca\n0.391758 0.608242 0.750000 La\n0.608242 0.391758 0.250000 La\n0.245826 0.754174 0.250000 Fe\n0.754174 0.245826 0.750000 Fe\n0.079601 0.920399 0.250000 O\n0.577658 0.422342 0.750000 O\n0.422342 0.577658 0.250000 O\n0.920399 0.079601 0.750000 O\n0.535718 0.029214 0.032609 O\n0.970786 0.464282 0.467391 O\n0.464282 0.970786 0.532609 O\n0.029214 0.535718 0.967391 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ca",
"La",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-La-O",
"density": 5.2708381320468956,
"density_atomic": 0.07435499324316582,
"volume": 188.28594273709763,
"volume_molar": 8.099174644943583,
"formula_full": "Ca2 La2 Fe2 O8",
"formula_reduced": "CaLaFeO4",
"formula_anonymous": "ABCD4",
"energy": -111.07343939,
"energy_per_atom": -7.933817099285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.06543939,
"band_gap": 1.4018999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9996211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.241000Z",
"spacegroup": 20
},
{
"id": "mp-651122",
"created_at": "2022-09-04T14:45:18.616410Z",
"structure_string": "Mn12 Bi4 C60 O60\n1.0\n17.326158 0.000000 0.000000\n0.000000 6.709478 0.000000\n0.000000 3.540588 19.658952\nMn Bi C O\n12 4 60 60\ndirect\n0.315148 0.791871 0.113572 Mn\n0.454853 0.776930 0.637525 Mn\n0.299916 0.673027 0.835198 Mn\n0.684852 0.208129 0.886428 Mn\n0.200084 0.673027 0.335198 Mn\n0.700084 0.326973 0.164802 Mn\n0.815148 0.208129 0.386428 Mn\n0.184852 0.791871 0.613572 Mn\n0.954853 0.223070 0.862475 Mn\n0.045147 0.776930 0.137525 Mn\n0.545147 0.223070 0.362475 Mn\n0.799916 0.326973 0.664802 Mn\n0.311007 0.901215 0.695555 Bi\n0.188993 0.901215 0.195555 Bi\n0.688993 0.098785 0.304445 Bi\n0.811007 0.098785 0.804445 Bi\n0.263020 0.462906 0.795864 C\n0.204056 0.792351 0.834268 C\n0.763020 0.537094 0.704136 C\n0.842207 0.092540 0.643967 C\n0.367595 0.673753 0.190985 C\n0.704056 0.207649 0.665732 C\n0.342207 0.907460 0.856033 C\n0.008964 0.865844 0.213533 C\n0.390639 0.730261 0.057919 C\n0.051601 0.283691 0.887212 C\n0.213555 0.541078 0.421003 C\n0.286445 0.541078 0.921003 C\n0.452920 0.042628 0.592883 C\n0.742517 0.077460 0.959338 C\n0.411478 0.703719 0.560981 C\n0.491036 0.865844 0.713533 C\n0.551601 0.716309 0.612788 C\n0.898683 0.430126 0.662898 C\n0.448399 0.283691 0.387212 C\n0.758719 0.443000 0.383560 C\n0.398683 0.569874 0.837102 C\n0.643996 0.958958 0.877511 C\n0.433474 0.520168 0.684850 C\n0.948399 0.716309 0.112788 C\n0.088522 0.703719 0.060981 C\n0.109361 0.730261 0.557919 C\n0.786445 0.458922 0.578997 C\n0.757483 0.077460 0.459338 C\n0.657793 0.092540 0.143967 C\n0.242517 0.922540 0.540662 C\n0.911478 0.296281 0.939019 C\n0.143996 0.041042 0.622489 C\n0.795944 0.207649 0.165732 C\n0.566526 0.479832 0.315150 C\n0.933474 0.479832 0.815150 C\n0.157793 0.907460 0.356033 C\n0.547080 0.957372 0.407117 C\n0.713555 0.458922 0.078997 C\n0.241281 0.557000 0.616440 C\n0.132405 0.673753 0.690985 C\n0.047080 0.042628 0.092883 C\n0.258719 0.557000 0.116440 C\n0.101317 0.569874 0.337102 C\n0.236980 0.462906 0.295864 C\n0.867595 0.326247 0.309015 C\n0.356004 0.041042 0.122489 C\n0.257483 0.922540 0.040662 C\n0.508964 0.134156 0.286467 C\n0.991036 0.134156 0.786467 C\n0.601317 0.430126 0.162898 C\n0.295944 0.792351 0.334268 C\n0.066526 0.520168 0.184850 C\n0.856004 0.958958 0.377511 C\n0.588522 0.296281 0.439019 C\n0.741281 0.443000 0.883560 C\n0.890639 0.269739 0.442081 C\n0.609361 0.269739 0.942081 C\n0.632405 0.326247 0.809015 C\n0.952920 0.957372 0.907117 C\n0.736980 0.537094 0.204136 C\n0.382165 0.198360 0.125641 O\n0.515815 0.924535 0.760419 O\n0.547709 0.791185 0.436240 O\n0.596836 0.403014 0.762219 O\n0.725065 0.593218 0.383024 O\n0.868586 0.946434 0.629622 O\n0.145300 0.872283 0.838334 O\n0.613910 0.674425 0.598784 O\n0.279443 0.445862 0.975202 O\n0.421846 0.353878 0.711168 O\n0.903164 0.403014 0.262219 O\n0.113910 0.325575 0.901216 O\n0.938157 0.306391 0.479198 O\n0.039394 0.503835 0.344184 O\n0.354700 0.872283 0.338334 O\n0.131414 0.053566 0.370378 O\n0.225065 0.406782 0.116976 O\n0.984185 0.924535 0.260419 O\n0.275693 0.005820 0.493305 O\n0.724307 0.994180 0.506695 O\n0.368586 0.053566 0.870378 O\n0.774935 0.593218 0.883024 O\n0.886090 0.674425 0.098784 O\n0.759014 0.676848 0.225729 O\n0.403164 0.596986 0.237781 O\n0.438157 0.693609 0.020802 O\n0.779443 0.554138 0.524798 O\n0.259014 0.323152 0.274271 O\n0.775693 0.994180 0.006695 O\n0.854700 0.127717 0.161666 O\n0.484185 0.075465 0.239581 O\n0.220557 0.445862 0.475202 O\n0.561843 0.306391 0.979198 O\n0.078154 0.353878 0.211168 O\n0.882165 0.801640 0.374359 O\n0.720557 0.554138 0.024798 O\n0.452291 0.208815 0.563760 O\n0.578154 0.646122 0.288832 O\n0.539394 0.496165 0.155816 O\n0.047709 0.208815 0.063760 O\n0.617835 0.801640 0.874359 O\n0.015815 0.075465 0.739581 O\n0.111059 0.658102 0.011118 O\n0.921846 0.646122 0.788832 O\n0.274935 0.406782 0.616976 O\n0.952291 0.791185 0.936240 O\n0.645300 0.127717 0.661666 O\n0.096836 0.596986 0.737781 O\n0.960606 0.496165 0.655816 O\n0.888941 0.341898 0.988882 O\n0.117835 0.198360 0.625641 O\n0.740986 0.676848 0.725729 O\n0.631414 0.946434 0.129622 O\n0.061843 0.693609 0.520802 O\n0.386090 0.325575 0.401216 O\n0.240986 0.323152 0.774271 O\n0.460606 0.503835 0.844184 O\n0.224307 0.005820 0.993305 O\n0.611059 0.341898 0.488882 O\n0.388941 0.658102 0.511118 O\n",
"nsites": 136,
"nelements": 4,
"elements": [
"Mn",
"Bi",
"C",
"O"
],
"chemical_system": "Bi-C-Mn-O",
"density": 2.3075371783997882,
"density_atomic": 0.05950967005836951,
"volume": 2285.342867245032,
"volume_molar": 10.119600317214394,
"formula_full": "Mn12 Bi4 C60 O60",
"formula_reduced": "Mn3Bi(CO)15",
"formula_anonymous": "AB3C15D15",
"energy": -1079.00215908,
"energy_per_atom": -7.933839405,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1017.76615908,
"band_gap": 2.4128,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0685528,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.180000Z",
"spacegroup": 14
},
{
"id": "mp-1147759",
"created_at": "2022-09-04T14:46:56.623329Z",
"structure_string": "Th1 Cu1 N2\n1.0\n3.971792 0.000000 0.000000\n0.000000 3.971792 0.000000\n0.000000 0.000000 3.346029\nTh Cu N\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Th\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Th",
"Cu",
"N"
],
"chemical_system": "Cu-N-Th",
"density": 10.180087419279298,
"density_atomic": 0.07578047047611694,
"volume": 52.7840481177884,
"volume_molar": 7.946824191198371,
"formula_full": "Th1 Cu1 N2",
"formula_reduced": "ThCuN2",
"formula_anonymous": "ABC2",
"energy": -31.73535859,
"energy_per_atom": -7.9338396475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.01335859,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000138,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.892000Z",
"spacegroup": 123
},
{
"id": "mp-505821",
"created_at": "2022-09-04T14:47:13.074676Z",
"structure_string": "Na2 V4 O10\n1.0\n-1.103361 3.480865 -0.000170\n-0.000203 -0.000307 5.101068\n10.930988 3.465635 -0.000656\nNa V O\n2 4 10\ndirect\n0.000002 0.866739 0.011544 Na\n0.499844 0.135241 0.511841 Na\n0.500116 0.391233 0.151090 V\n0.000085 0.597561 0.348997 V\n0.499847 0.404688 0.849089 V\n0.999991 0.610794 0.651114 V\n0.500009 0.535920 0.992831 O\n0.999976 0.466302 0.492746 O\n0.999902 0.509711 0.820844 O\n0.000113 0.521163 0.178250 O\n0.499965 0.481167 0.678363 O\n0.500063 0.492339 0.320757 O\n0.499704 0.086081 0.867162 O\n0.500233 0.069841 0.128962 O\n0.000086 0.932211 0.629122 O\n0.000063 0.916110 0.367289 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"V",
"O"
],
"chemical_system": "Na-O-V",
"density": 3.1853732689027803,
"density_atomic": 0.07490716184245033,
"volume": 213.59773360059017,
"volume_molar": 8.039472610998349,
"formula_full": "Na2 V4 O10",
"formula_reduced": "NaV2O5",
"formula_anonymous": "AB2C5",
"energy": -126.94189644,
"energy_per_atom": -7.9338685275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.27189644,
"band_gap": 1.336,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000967,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.011000Z",
"spacegroup": 31
},
{
"id": "mp-1079211",
"created_at": "2022-09-04T14:40:36.310367Z",
"structure_string": "Ce2 P4 Ir4\n1.0\n4.158153 0.000000 0.000000\n0.000000 4.158153 0.000000\n0.000000 0.000000 9.596680\nCe P Ir\n2 4 4\ndirect\n0.000000 0.500000 0.242525 Ce\n0.500000 0.000000 0.757475 Ce\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.000000 P\n0.000000 0.500000 0.639959 P\n0.500000 0.000000 0.360041 P\n0.000000 0.000000 0.500000 Ir\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.885750 Ir\n0.500000 0.000000 0.114250 Ir\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ce",
"P",
"Ir"
],
"chemical_system": "Ce-Ir-P",
"density": 11.738789964692195,
"density_atomic": 0.060266789416046775,
"volume": 165.92886558077336,
"volume_molar": 9.992469846745363,
"formula_full": "Ce2 P4 Ir4",
"formula_reduced": "Ce(PIr)2",
"formula_anonymous": "AB2C2",
"energy": -79.33899513,
"energy_per_atom": -7.933899513,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.33899513,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0292828,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.612000Z",
"spacegroup": 129
},
{
"id": "mp-1227164",
"created_at": "2022-09-04T14:44:08.407420Z",
"structure_string": "Ca4 Pr8 Be4 O20\n1.0\n6.565959 0.000000 0.000000\n0.000000 7.251882 0.000000\n0.000000 0.000000 9.579025\nCa Pr Be O\n4 8 4 20\ndirect\n0.578129 0.979124 0.675917 Ca\n0.421871 0.479124 0.324083 Ca\n0.078129 0.479124 0.824083 Ca\n0.921871 0.979124 0.175917 Ca\n0.097815 0.745757 0.523903 Pr\n0.402185 0.745757 0.023903 Pr\n0.902185 0.245757 0.476097 Pr\n0.597815 0.245757 0.976097 Pr\n0.926340 0.527299 0.171636 Pr\n0.073660 0.027299 0.828364 Pr\n0.426340 0.027299 0.328364 Pr\n0.573660 0.527299 0.671636 Pr\n0.692573 0.748425 0.395717 Be\n0.807427 0.748425 0.895717 Be\n0.307427 0.248425 0.604283 Be\n0.192573 0.248425 0.104283 Be\n0.311060 0.057859 0.071155 O\n0.193426 0.441380 0.573849 O\n0.688940 0.557859 0.928845 O\n0.806574 0.941380 0.426151 O\n0.693426 0.941380 0.926151 O\n0.811060 0.557859 0.428845 O\n0.306574 0.441380 0.073849 O\n0.188940 0.057859 0.571155 O\n0.640296 0.750462 0.223416 O\n0.859704 0.750462 0.723416 O\n0.359704 0.250462 0.776584 O\n0.140296 0.250462 0.276584 O\n0.018652 0.750355 0.987788 O\n0.481348 0.750355 0.487788 O\n0.981348 0.250355 0.012212 O\n0.518652 0.250355 0.512212 O\n0.165940 0.749339 0.273369 O\n0.334060 0.749339 0.773369 O\n0.834060 0.249339 0.726631 O\n0.665940 0.249339 0.226631 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ca",
"Pr",
"Be",
"O"
],
"chemical_system": "Be-Ca-O-Pr",
"density": 5.983808017538422,
"density_atomic": 0.07892821819800391,
"volume": 456.1106385258604,
"volume_molar": 7.629895742600584,
"formula_full": "Ca4 Pr8 Be4 O20",
"formula_reduced": "CaPr2BeO5",
"formula_anonymous": "ABC2D5",
"energy": -285.62040105,
"energy_per_atom": -7.933900029166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.88040105,
"band_gap": 3.8903,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.292000Z",
"spacegroup": 33
}
]
}