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=-is_gap_direct&page=12097",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=12095",
"results": [
{
"id": "mp-1045331",
"created_at": "2022-09-04T14:47:59.259763Z",
"structure_string": "Mg2 Ti4 S8\n1.0\n-3.603368 3.733848 5.220878\n3.603368 -3.733848 5.220878\n3.603368 3.733848 -5.220878\nMg Ti S\n2 4 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.373156 0.123156 0.250000 Ti\n0.626844 0.876844 0.750000 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.765137 0.750653 0.014484 S\n0.236170 0.750653 0.485516 S\n0.760654 0.754698 0.494043 S\n0.234863 0.249347 0.985516 S\n0.239346 0.733389 0.994043 S\n0.763830 0.249347 0.514484 S\n0.760654 0.266611 0.005957 S\n0.239346 0.245302 0.505957 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"S"
],
"chemical_system": "Mg-S-Ti",
"density": 2.934845716771561,
"density_atomic": 0.049826369880557095,
"volume": 280.97571694587737,
"volume_molar": 12.086252268499935,
"formula_full": "Mg2 Ti4 S8",
"formula_reduced": "Mg(TiS2)2",
"formula_anonymous": "AB2C4",
"energy": -89.0181278,
"energy_per_atom": -6.3584377000000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.9941278,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.999802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.968000Z",
"spacegroup": 74
},
{
"id": "mp-1084748",
"created_at": "2022-09-04T14:48:00.044398Z",
"structure_string": "Ni1 N6 Cl2\n1.0\n0.000000 3.903142 3.903142\n3.903142 0.000000 3.903142\n3.903142 3.903142 0.000000\nNi N Cl\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Ni\n0.765375 0.765375 0.234625 N\n0.234625 0.765375 0.234625 N\n0.765375 0.234625 0.234625 N\n0.234625 0.234625 0.765375 N\n0.765375 0.234625 0.765375 N\n0.234625 0.765375 0.765375 N\n0.750000 0.750000 0.750000 Cl\n0.250000 0.250000 0.250000 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ni",
"N",
"Cl"
],
"chemical_system": "Cl-N-Ni",
"density": 2.9830312507172905,
"density_atomic": 0.07567796738318078,
"volume": 118.92496999067427,
"volume_molar": 7.957587879584626,
"formula_full": "Ni1 N6 Cl2",
"formula_reduced": "Ni(N3Cl)2",
"formula_anonymous": "AB2C6",
"energy": -37.032035410000006,
"energy_per_atom": -4.114670601111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.63803541,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9986322,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.668000Z",
"spacegroup": 225
},
{
"id": "mp-765585",
"created_at": "2022-09-04T14:47:59.245824Z",
"structure_string": "Ca12 Tl16 O36\n1.0\n6.756692 0.000000 0.000000\n0.000000 11.287001 0.000000\n0.000000 2.713958 12.199762\nCa Tl O\n12 16 36\ndirect\n0.127758 0.198021 0.293312 Ca\n0.622579 0.199988 0.286360 Ca\n0.876253 0.014422 0.872158 Ca\n0.123747 0.985578 0.127842 Ca\n0.377421 0.800012 0.713640 Ca\n0.872242 0.801979 0.706688 Ca\n0.877421 0.699988 0.286360 Ca\n0.372242 0.698021 0.293312 Ca\n0.623747 0.514422 0.872158 Ca\n0.376253 0.485578 0.127842 Ca\n0.627758 0.301979 0.706688 Ca\n0.122579 0.300012 0.713640 Ca\n0.875288 0.101009 0.564872 Tl\n0.374535 0.098954 0.562674 Tl\n0.372250 0.010306 0.870823 Tl\n0.627750 0.989694 0.129177 Tl\n0.625465 0.901046 0.437326 Tl\n0.124712 0.898991 0.435128 Tl\n0.125635 0.747654 0.999519 Tl\n0.625635 0.752346 0.000481 Tl\n0.624712 0.601009 0.564872 Tl\n0.125465 0.598954 0.562674 Tl\n0.127750 0.510306 0.870823 Tl\n0.872250 0.489694 0.129177 Tl\n0.874535 0.401046 0.437326 Tl\n0.375288 0.398991 0.435128 Tl\n0.874365 0.252346 0.000481 Tl\n0.374365 0.247654 0.999519 Tl\n0.129180 0.121391 0.946462 O\n0.622568 0.117448 0.952700 O\n0.873802 0.159237 0.716634 O\n0.376466 0.154614 0.720220 O\n0.379264 0.124015 0.162793 O\n0.873922 0.125132 0.161729 O\n0.376776 0.055437 0.397101 O\n0.873314 0.057364 0.398746 O\n0.126686 0.942636 0.601254 O\n0.623224 0.944563 0.602899 O\n0.620736 0.875985 0.837207 O\n0.126078 0.874868 0.838271 O\n0.623534 0.845386 0.279780 O\n0.126198 0.840763 0.283366 O\n0.377432 0.882552 0.047300 O\n0.870820 0.878609 0.053538 O\n0.375044 0.748811 0.498557 O\n0.875044 0.751189 0.501443 O\n0.370820 0.621391 0.946462 O\n0.877432 0.617448 0.952700 O\n0.626198 0.659237 0.716634 O\n0.123534 0.654614 0.720220 O\n0.120736 0.624015 0.162793 O\n0.626078 0.625132 0.161729 O\n0.626686 0.557364 0.398746 O\n0.123224 0.555437 0.397101 O\n0.876776 0.444563 0.602899 O\n0.373314 0.442636 0.601254 O\n0.879264 0.375985 0.837207 O\n0.373922 0.374868 0.838271 O\n0.876466 0.345386 0.279780 O\n0.373802 0.340763 0.283366 O\n0.122568 0.382552 0.047300 O\n0.629180 0.378609 0.053538 O\n0.124956 0.248811 0.498557 O\n0.624956 0.251189 0.501443 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Ca",
"Tl",
"O"
],
"chemical_system": "Ca-O-Tl",
"density": 7.722833751095685,
"density_atomic": 0.06878851433836793,
"volume": 930.3878796565745,
"volume_molar": 8.754573082327862,
"formula_full": "Ca12 Tl16 O36",
"formula_reduced": "Ca3Tl4O9",
"formula_anonymous": "A3B4C9",
"energy": -363.76309928,
"energy_per_atom": -5.68379842625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.03109928,
"band_gap": 0.3713999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.351000Z",
"spacegroup": 14
},
{
"id": "mp-21022",
"created_at": "2022-09-04T14:47:59.265152Z",
"structure_string": "Nd3 In1 N1\n1.0\n5.040581 0.000000 0.000000\n0.000000 5.040581 0.000000\n0.000000 0.000000 5.040581\nNd In N\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Nd",
"In",
"N"
],
"chemical_system": "In-N-Nd",
"density": 7.281087936531988,
"density_atomic": 0.0390416541684361,
"volume": 128.0683440929185,
"volume_molar": 15.424911900553393,
"formula_full": "Nd3 In1 N1",
"formula_reduced": "Nd3InN",
"formula_anonymous": "ABC3",
"energy": -30.0553326,
"energy_per_atom": -6.01106652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.6943326,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009766,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.780000Z",
"spacegroup": 221
},
{
"id": "mp-1245354",
"created_at": "2022-09-04T14:47:59.276124Z",
"structure_string": "Li56 Cr8 N32\n1.0\n9.627021 0.000000 0.000000\n0.000000 9.627021 0.000000\n0.000000 0.000000 9.627021\nLi Cr N\n56 8 32\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.500000 0.250000 Li\n0.500000 0.750000 0.000000 Li\n0.250000 0.000000 0.500000 Li\n0.500000 0.250000 0.000000 Li\n0.750000 0.000000 0.500000 Li\n0.000000 0.500000 0.750000 Li\n0.268116 0.731884 0.268116 Li\n0.731884 0.268116 0.268116 Li\n0.268116 0.268116 0.731884 Li\n0.731884 0.731884 0.731884 Li\n0.768116 0.768116 0.231884 Li\n0.231884 0.768116 0.768116 Li\n0.768116 0.231884 0.768116 Li\n0.231884 0.231884 0.231884 Li\n0.500000 0.500000 0.236479 Li\n0.500000 0.763521 0.500000 Li\n0.236479 0.500000 0.500000 Li\n0.500000 0.236479 0.500000 Li\n0.763521 0.500000 0.500000 Li\n0.500000 0.500000 0.763521 Li\n0.000000 0.736479 0.000000 Li\n0.000000 0.000000 0.263521 Li\n0.736479 0.000000 0.000000 Li\n0.000000 0.000000 0.736479 Li\n0.263521 0.000000 0.000000 Li\n0.000000 0.263521 0.000000 Li\n0.519350 0.739515 0.247635 Li\n0.260485 0.752365 0.519350 Li\n0.247635 0.480650 0.260485 Li\n0.480650 0.260485 0.247635 Li\n0.739515 0.247635 0.519350 Li\n0.752365 0.519350 0.260485 Li\n0.519350 0.260485 0.752365 Li\n0.260485 0.247635 0.480650 Li\n0.247635 0.519350 0.739515 Li\n0.480650 0.739515 0.752365 Li\n0.739515 0.752365 0.480650 Li\n0.752365 0.480650 0.739515 Li\n0.019350 0.747635 0.239515 Li\n0.760485 0.019350 0.252365 Li\n0.747635 0.760485 0.980650 Li\n0.980650 0.747635 0.760485 Li\n0.239515 0.019350 0.747635 Li\n0.252365 0.760485 0.019350 Li\n0.019350 0.252365 0.760485 Li\n0.760485 0.980650 0.747635 Li\n0.747635 0.239515 0.019350 Li\n0.980650 0.252365 0.239515 Li\n0.239515 0.980650 0.252365 Li\n0.252365 0.239515 0.980650 Li\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.250000 Cr\n0.000000 0.750000 0.500000 Cr\n0.250000 0.500000 0.000000 Cr\n0.000000 0.250000 0.500000 Cr\n0.750000 0.500000 0.000000 Cr\n0.500000 0.000000 0.750000 Cr\n0.391419 0.608581 0.391419 N\n0.608581 0.391419 0.391419 N\n0.391419 0.391419 0.608581 N\n0.608581 0.608581 0.608581 N\n0.891419 0.891419 0.108581 N\n0.108581 0.891419 0.891419 N\n0.891419 0.108581 0.891419 N\n0.108581 0.108581 0.108581 N\n0.393023 0.883509 0.143038 N\n0.116491 0.856962 0.393023 N\n0.143038 0.606977 0.116491 N\n0.606977 0.116491 0.143038 N\n0.883509 0.143038 0.393023 N\n0.856962 0.393023 0.116491 N\n0.393023 0.116491 0.856962 N\n0.116491 0.143038 0.606977 N\n0.143038 0.393023 0.883509 N\n0.606977 0.883509 0.856962 N\n0.883509 0.856962 0.606977 N\n0.856962 0.606977 0.883509 N\n0.893023 0.643038 0.383509 N\n0.616491 0.893023 0.356963 N\n0.643038 0.616491 0.106977 N\n0.106977 0.643038 0.616491 N\n0.383509 0.893023 0.643038 N\n0.356963 0.616491 0.893023 N\n0.893023 0.356963 0.616491 N\n0.616491 0.106977 0.643038 N\n0.643038 0.383509 0.893023 N\n0.106977 0.356963 0.383509 N\n0.383509 0.106977 0.356963 N\n0.356963 0.383509 0.106977 N\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Li",
"Cr",
"N"
],
"chemical_system": "Cr-Li-N",
"density": 2.3317529732094884,
"density_atomic": 0.10759583878466467,
"volume": 892.2278136808634,
"volume_molar": 5.59700154580543,
"formula_full": "Li56 Cr8 N32",
"formula_reduced": "Li7CrN4",
"formula_anonymous": "AB4C7",
"energy": -522.43823469,
"energy_per_atom": -5.442064944687499,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -510.8862346899999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.710000Z",
"spacegroup": 218
},
{
"id": "mp-1235294",
"created_at": "2022-09-04T14:47:59.281684Z",
"structure_string": "Sr2 Li1 Cu1 Br1 O2\n1.0\n4.119258 0.076132 9.303844\n1.958257 3.713301 9.319758\n-0.026403 0.076132 10.174926\nSr Li Cu Br O\n2 1 1 1 2\ndirect\n0.221031 0.276601 0.221031 Sr\n0.751154 0.822883 0.751154 Sr\n0.340548 0.432265 0.340548 Li\n0.479827 0.543559 0.479827 Cu\n0.974369 0.070381 0.974369 Br\n0.409822 0.484093 0.409822 O\n0.545125 0.601468 0.545125 O\n",
"nsites": 7,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Cu",
"Br",
"O"
],
"chemical_system": "Br-Cu-Li-O-Sr",
"density": 3.8693644489257624,
"density_atomic": 0.045609454692691655,
"volume": 153.4769500570605,
"volume_molar": 13.203711380844405,
"formula_full": "Sr2 Li1 Cu1 Br1 O2",
"formula_reduced": "Sr2LiCuBrO2",
"formula_anonymous": "ABCD2E2",
"energy": -34.137888520000004,
"energy_per_atom": -4.876841217142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.76388852,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9618111,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.200000Z",
"spacegroup": 8
},
{
"id": "mp-582423",
"created_at": "2022-09-04T14:47:59.283864Z",
"structure_string": "Cs12 Cu8 Br20\n1.0\n9.848921 0.000000 0.000000\n0.000000 11.105593 0.000000\n0.000000 0.000000 13.851379\nCs Cu Br\n12 8 20\ndirect\n0.401932 0.750000 0.454366 Cs\n0.546603 0.514747 0.822483 Cs\n0.098068 0.250000 0.954366 Cs\n0.046603 0.514747 0.677517 Cs\n0.453397 0.485253 0.177517 Cs\n0.046603 0.985253 0.677517 Cs\n0.546603 0.985253 0.822483 Cs\n0.953397 0.485253 0.322483 Cs\n0.953397 0.014747 0.322483 Cs\n0.901932 0.750000 0.045634 Cs\n0.598068 0.250000 0.545634 Cs\n0.453397 0.014747 0.177517 Cs\n0.747488 0.750000 0.630773 Cu\n0.292361 0.750000 0.047831 Cu\n0.252512 0.250000 0.369227 Cu\n0.752512 0.250000 0.130773 Cu\n0.207639 0.250000 0.547831 Cu\n0.707639 0.250000 0.952169 Cu\n0.792361 0.750000 0.452169 Cu\n0.247488 0.750000 0.869227 Cu\n0.531584 0.750000 0.011966 Br\n0.668167 0.250000 0.290560 Br\n0.298391 0.250000 0.707818 Br\n0.168167 0.250000 0.209440 Br\n0.031584 0.750000 0.488034 Br\n0.191585 0.936668 0.947255 Br\n0.701609 0.750000 0.292182 Br\n0.808415 0.063332 0.052745 Br\n0.308415 0.063332 0.447255 Br\n0.831833 0.750000 0.790560 Br\n0.968416 0.250000 0.511966 Br\n0.808415 0.436668 0.052745 Br\n0.468416 0.250000 0.988034 Br\n0.331833 0.750000 0.709440 Br\n0.691585 0.563332 0.552745 Br\n0.691585 0.936668 0.552745 Br\n0.308415 0.436668 0.447255 Br\n0.798391 0.250000 0.792182 Br\n0.201609 0.750000 0.207818 Br\n0.191585 0.563332 0.947255 Br\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Cs",
"Cu",
"Br"
],
"chemical_system": "Br-Cs-Cu",
"density": 4.056780779153017,
"density_atomic": 0.026401984487423615,
"volume": 1515.03762980596,
"volume_molar": 22.80942465847066,
"formula_full": "Cs12 Cu8 Br20",
"formula_reduced": "Cs3Cu2Br5",
"formula_anonymous": "A2B3C5",
"energy": -135.35654218,
"energy_per_atom": -3.3839135545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.67654218,
"band_gap": 2.131,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028282,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.064000Z",
"spacegroup": 62
},
{
"id": "mp-1246412",
"created_at": "2022-09-04T14:47:59.291451Z",
"structure_string": "Mg10 Fe2 N8\n1.0\n7.148202 0.000000 0.000000\n0.000000 6.710610 0.000000\n0.000000 0.000000 5.195789\nMg Fe N\n10 2 8\ndirect\n0.551512 0.503074 0.249184 Mg\n0.948488 0.503074 0.249184 Mg\n0.551512 0.996926 0.249184 Mg\n0.948488 0.996926 0.249184 Mg\n0.448488 0.496926 0.750816 Mg\n0.051512 0.496926 0.750816 Mg\n0.448488 0.003074 0.750816 Mg\n0.051512 0.003074 0.750816 Mg\n0.750000 0.750000 0.719980 Mg\n0.250000 0.250000 0.280020 Mg\n0.750000 0.250000 0.712051 Fe\n0.250000 0.750000 0.287949 Fe\n0.750000 0.005044 0.949757 N\n0.750000 0.494956 0.949757 N\n0.250000 0.994956 0.050243 N\n0.250000 0.505044 0.050243 N\n0.499635 0.750000 0.503863 N\n0.000365 0.750000 0.503863 N\n0.500365 0.250000 0.496137 N\n0.999635 0.250000 0.496137 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"N"
],
"chemical_system": "Fe-Mg-N",
"density": 3.110023480618182,
"density_atomic": 0.08024531259066177,
"volume": 249.23574168153243,
"volume_molar": 7.5046635941459385,
"formula_full": "Mg10 Fe2 N8",
"formula_reduced": "Mg5FeN4",
"formula_anonymous": "AB4C5",
"energy": -111.21358658000004,
"energy_per_atom": -5.560679329000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.32558658,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0399343,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.408000Z",
"spacegroup": 59
},
{
"id": "mp-1246321",
"created_at": "2022-09-04T14:47:59.374973Z",
"structure_string": "Sr6 Bi4 N8\n1.0\n8.416503 -1.337354 -0.384825\n-7.691282 9.828530 0.000000\n-0.455067 -0.356111 5.558983\nSr Bi N\n6 4 8\ndirect\n0.220476 0.011699 0.062491 Sr\n0.779524 0.791223 0.437509 Sr\n0.779524 0.988301 0.937509 Sr\n0.220476 0.208777 0.562491 Sr\n0.000000 0.669581 0.750000 Sr\n0.000000 0.330419 0.250000 Sr\n0.606242 0.201862 0.655994 Bi\n0.393758 0.595621 0.844006 Bi\n0.393758 0.798138 0.344006 Bi\n0.606242 0.404379 0.155994 Bi\n0.222898 0.002511 0.577904 N\n0.777102 0.779613 0.922096 N\n0.777102 0.997489 0.422096 N\n0.222898 0.220387 0.077904 N\n0.656647 0.256742 0.056241 N\n0.343353 0.600095 0.443759 N\n0.343353 0.743258 0.943759 N\n0.656647 0.399905 0.556241 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Sr",
"Bi",
"N"
],
"chemical_system": "Bi-N-Sr",
"density": 6.119432744235476,
"density_atomic": 0.045011854327661464,
"volume": 399.8946559492957,
"volume_molar": 13.37901059610239,
"formula_full": "Sr6 Bi4 N8",
"formula_reduced": "Sr3(BiN2)2",
"formula_anonymous": "A2B3C4",
"energy": -98.2227024,
"energy_per_atom": -5.4568168,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.3347024,
"band_gap": 1.2045000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000386,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.220000Z",
"spacegroup": 15
},
{
"id": "mp-1247083",
"created_at": "2022-09-04T14:47:59.539161Z",
"structure_string": "Mg2 Cr2 In2 S8\n1.0\n6.509367 -0.000052 3.758286\n2.151179 6.071930 3.790426\n0.024477 0.056668 7.474180\nMg Cr In S\n2 2 2 8\ndirect\n0.875765 0.874220 0.874284 Mg\n0.124261 0.125728 0.125785 Mg\n0.499814 0.500162 0.999855 Cr\n0.499975 0.999989 0.500027 Cr\n0.500045 0.499992 0.499977 In\n0.000029 0.499967 0.500036 In\n0.718927 0.749127 0.749140 S\n0.270939 0.236119 0.722089 S\n0.270916 0.722073 0.236129 S\n0.717187 0.250873 0.250843 S\n0.729112 0.277905 0.763878 S\n0.282805 0.749137 0.749117 S\n0.281081 0.250850 0.250883 S\n0.729147 0.763853 0.277959 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Cr",
"In",
"S"
],
"chemical_system": "Cr-In-Mg-S",
"density": 3.608810184446287,
"density_atomic": 0.04763284147289925,
"volume": 293.9148614084951,
"volume_molar": 12.642833334698922,
"formula_full": "Mg2 Cr2 In2 S8",
"formula_reduced": "MgCrInS4",
"formula_anonymous": "ABCD4",
"energy": -76.82000875,
"energy_per_atom": -5.487143482142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.79600875,
"band_gap": 1.0710999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.694000Z",
"spacegroup": 74
},
{
"id": "mp-767737",
"created_at": "2022-09-04T14:47:59.261100Z",
"structure_string": "Co9 Cu3 O16\n1.0\n0.000000 -4.075524 -4.140735\n0.000000 4.075524 -4.140735\n8.204727 0.000000 0.000000\nCo Cu O\n9 3 16\ndirect\n0.249215 0.499740 0.127150 Co\n0.750785 0.500260 0.127150 Co\n0.000260 0.250785 0.372850 Co\n0.999740 0.749215 0.372850 Co\n0.751691 0.000268 0.622386 Co\n0.248309 0.999732 0.622386 Co\n0.000000 0.500000 0.750000 Co\n0.500268 0.251691 0.877614 Co\n0.499732 0.748309 0.877614 Co\n0.000000 0.000000 0.000969 Cu\n0.500000 0.000000 0.250000 Cu\n0.500000 0.500000 0.499031 Cu\n0.496148 0.719200 0.113911 O\n0.503852 0.280800 0.113911 O\n0.003463 0.279518 0.140873 O\n0.996537 0.720482 0.140873 O\n0.779518 0.503463 0.359127 O\n0.220482 0.496537 0.359127 O\n0.780800 0.003852 0.386089 O\n0.219200 0.996148 0.386089 O\n0.996369 0.230220 0.609224 O\n0.003631 0.769780 0.609224 O\n0.495835 0.229539 0.636677 O\n0.504165 0.770461 0.636677 O\n0.729539 0.995835 0.863323 O\n0.270461 0.004165 0.863323 O\n0.269781 0.503631 0.890776 O\n0.730220 0.496369 0.890776 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-O",
"density": 5.858692563379923,
"density_atomic": 0.10111207158373092,
"volume": 276.9204464059783,
"volume_molar": 5.955906812781562,
"formula_full": "Co9 Cu3 O16",
"formula_reduced": "Co9Cu3O16",
"formula_anonymous": "A3B9C16",
"energy": -189.64104852,
"energy_per_atom": -6.77289459,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.90704852,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0007506,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.494000Z",
"spacegroup": 115
},
{
"id": "mp-1233528",
"created_at": "2022-09-04T14:47:59.261495Z",
"structure_string": "Mg1 Mn2 B8 O14\n1.0\n5.236552 -0.000000 -0.000000\n0.000000 5.914853 -2.938590\n-0.000000 0.099971 6.603846\nMg Mn B O\n1 2 8 14\ndirect\n0.250000 0.521530 0.521530 Mg\n0.750000 0.757699 0.757699 Mn\n0.250000 0.177596 0.177596 Mn\n0.750000 0.345943 0.113867 B\n0.250000 0.921556 0.668300 B\n0.992010 0.716980 0.285729 B\n0.992010 0.285729 0.716980 B\n0.507990 0.285729 0.716980 B\n0.750000 0.113867 0.345943 B\n0.250000 0.668300 0.921556 B\n0.507990 0.716980 0.285729 B\n0.250000 0.868580 0.868580 O\n0.750000 0.137571 0.137571 O\n0.750000 0.242724 0.821475 O\n0.250000 0.178048 0.763865 O\n0.522445 0.189778 0.474623 O\n0.470610 0.530636 0.808501 O\n0.977555 0.189778 0.474623 O\n0.750000 0.821475 0.242724 O\n0.522445 0.474623 0.189778 O\n0.470610 0.808501 0.530636 O\n0.977555 0.474623 0.189778 O\n0.250000 0.763865 0.178048 O\n0.029390 0.530636 0.808501 O\n0.029390 0.808501 0.530636 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"B",
"O"
],
"chemical_system": "B-Mg-Mn-O",
"density": 3.5829227157121633,
"density_atomic": 0.12131084115888799,
"volume": 206.0821585373068,
"volume_molar": 4.964223067345189,
"formula_full": "Mg1 Mn2 B8 O14",
"formula_reduced": "MgMn2(B4O7)2",
"formula_anonymous": "AB2C8D14",
"energy": -201.43485697,
"energy_per_atom": -8.0573942788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.48085697,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0503089,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.782000Z",
"spacegroup": 38
}
]
}