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_reduced&page=89",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_reduced&page=87",
"results": [
{
"id": "mp-753417",
"created_at": "2022-09-04T14:41:23.634648Z",
"structure_string": "Zr14 V2 O32\n1.0\n-7.255371 0.000010 -0.001065\n3.626920 3.477180 -5.231159\n-3.628527 -11.039075 -5.645386\nZr V O\n14 2 32\ndirect\n0.610994 0.366260 0.394136 Zr\n0.610985 0.866266 0.894150 Zr\n0.873672 0.631103 0.133536 Zr\n0.873761 0.131108 0.633564 Zr\n0.125456 0.375024 0.373915 Zr\n0.125487 0.875090 0.873924 Zr\n0.125385 0.877810 0.367454 Zr\n0.125390 0.377831 0.867446 Zr\n0.635047 0.877753 0.367454 Zr\n0.635070 0.377789 0.867434 Zr\n0.880706 0.127531 0.121072 Zr\n0.880776 0.627567 0.621072 Zr\n0.375843 0.127549 0.121103 Zr\n0.375809 0.627510 0.621102 Zr\n0.356690 0.088895 0.625656 V\n0.356529 0.588842 0.125695 V\n0.422972 0.012276 0.416278 O\n0.422991 0.512321 0.916262 O\n0.306745 0.647745 0.284326 O\n0.306759 0.147743 0.784288 O\n0.528727 0.870794 0.063477 O\n0.528724 0.370792 0.563447 O\n0.920788 0.019308 0.427710 O\n0.920758 0.519352 0.927767 O\n0.788042 0.628592 0.302377 O\n0.788057 0.128607 0.802395 O\n0.687303 0.277365 0.152737 O\n0.687311 0.777354 0.652751 O\n0.053526 0.899007 0.041938 O\n0.053548 0.398934 0.541890 O\n0.173915 0.273101 0.175209 O\n0.173971 0.773065 0.675162 O\n0.824444 0.233663 0.326721 O\n0.824467 0.733684 0.826737 O\n0.332495 0.233696 0.326723 O\n0.332466 0.733697 0.826741 O\n0.167518 0.866032 0.204483 O\n0.167493 0.366045 0.704497 O\n0.744052 0.866060 0.204473 O\n0.744102 0.366093 0.704479 O\n0.098986 0.494221 0.082138 O\n0.099082 0.994243 0.582141 O\n0.562969 0.494326 0.082189 O\n0.563099 0.994272 0.582121 O\n0.948639 0.605927 0.452423 O\n0.948638 0.105925 0.952443 O\n0.454918 0.605909 0.452468 O\n0.454907 0.105937 0.952495 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Zr",
"V",
"O"
],
"chemical_system": "O-V-Zr",
"density": 5.593004422410468,
"density_atomic": 0.08549600459532081,
"volume": 561.4297443161108,
"volume_molar": 7.043768639838395,
"formula_full": "Zr14 V2 O32",
"formula_reduced": "Zr7VO16",
"formula_anonymous": "AB7C16",
"energy": -468.43072363,
"energy_per_atom": -9.758973408958333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -443.04672363,
"band_gap": 1.6258000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0650038,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.367000Z",
"spacegroup": 8
},
{
"id": "mp-861179",
"created_at": "2022-09-04T14:42:52.865392Z",
"structure_string": "Zr14 V2 O32\n1.0\n-0.880089 5.186563 5.325178\n-0.772029 -5.229859 5.386235\n10.373670 -0.105820 0.060076\nZr V O\n14 2 32\ndirect\n0.120770 0.087204 0.140376 Zr\n0.620738 0.587211 0.640383 Zr\n0.087983 0.631994 0.639216 Zr\n0.587980 0.131953 0.139173 Zr\n0.583971 0.121508 0.638769 Zr\n0.083984 0.621519 0.138775 Zr\n0.132563 0.080320 0.645377 Zr\n0.632566 0.580326 0.145434 Zr\n0.370074 0.413042 0.857195 Zr\n0.870115 0.913204 0.357212 Zr\n0.914975 0.373006 0.863553 Zr\n0.414988 0.873019 0.363547 Zr\n0.374508 0.409974 0.362006 Zr\n0.874473 0.909959 0.862029 Zr\n0.930906 0.389468 0.384463 V\n0.431113 0.889472 0.884539 V\n0.143015 0.880309 0.275767 O\n0.643013 0.380267 0.775764 O\n0.974179 0.182303 0.456019 O\n0.474251 0.682059 0.956043 O\n0.520702 0.336152 0.531260 O\n0.020646 0.836173 0.031272 O\n0.335259 0.024893 0.529162 O\n0.835221 0.524933 0.029145 O\n0.838636 0.524860 0.527804 O\n0.338642 0.024777 0.027771 O\n0.357170 0.585644 0.708838 O\n0.857153 0.085726 0.208847 O\n0.108646 0.355640 0.725366 O\n0.608698 0.855653 0.225361 O\n0.601770 0.856605 0.732274 O\n0.101797 0.356648 0.232259 O\n0.884132 0.642840 0.771101 O\n0.384163 0.142854 0.271113 O\n0.383880 0.140451 0.777269 O\n0.883900 0.640397 0.277325 O\n0.158170 0.878399 0.778627 O\n0.658124 0.378488 0.278645 O\n0.162902 0.480030 0.969098 O\n0.662909 0.979972 0.469132 O\n0.655049 0.990498 0.963991 O\n0.155068 0.490517 0.464045 O\n0.977906 0.159344 0.967121 O\n0.477892 0.659346 0.467151 O\n0.521067 0.349232 0.032829 O\n0.021094 0.849180 0.532839 O\n0.361624 0.606333 0.222353 O\n0.861618 0.106293 0.722358 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Zr",
"V",
"O"
],
"chemical_system": "O-V-Zr",
"density": 5.421820857306535,
"density_atomic": 0.08287925163690608,
"volume": 579.1558086249131,
"volume_molar": 7.266162086480935,
"formula_full": "Zr14 V2 O32",
"formula_reduced": "Zr7VO16",
"formula_anonymous": "AB7C16",
"energy": -469.9303415300001,
"energy_per_atom": -9.790215448541668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -444.54634153,
"band_gap": 1.7786,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.1035031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.755000Z",
"spacegroup": 1
},
{
"id": "mp-1215416",
"created_at": "2022-09-04T14:45:34.196113Z",
"structure_string": "Zr14 V10 N4\n1.0\n-4.340910 4.366862 6.152854\n4.340910 -4.366862 6.152854\n4.340910 4.366862 -6.152854\nZr V N\n14 10 4\ndirect\n0.190209 0.940209 0.250000 Zr\n0.561202 0.311202 0.250000 Zr\n0.188694 0.942638 0.878311 Zr\n0.564327 0.310383 0.621689 Zr\n0.564327 0.942638 0.253944 Zr\n0.188694 0.310383 0.246056 Zr\n0.809791 0.059791 0.750000 Zr\n0.438798 0.688798 0.750000 Zr\n0.811306 0.057362 0.121689 Zr\n0.435673 0.689617 0.378311 Zr\n0.435673 0.057362 0.746056 Zr\n0.811306 0.689617 0.753944 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.500000 0.500000 Zr\n0.113254 0.713105 0.400149 V\n0.812955 0.713105 0.099851 V\n0.809030 0.725680 0.416651 V\n0.809030 0.392379 0.083349 V\n0.886746 0.286895 0.599851 V\n0.187045 0.286895 0.900149 V\n0.190970 0.274320 0.583349 V\n0.190970 0.607621 0.916651 V\n0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 N\n0.500000 0.000000 0.500000 N\n0.500000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zr",
"V",
"N"
],
"chemical_system": "N-V-Zr",
"density": 6.558251709431315,
"density_atomic": 0.06001657126911693,
"volume": 466.5378146053492,
"volume_molar": 10.034129962200701,
"formula_full": "Zr14 V10 N4",
"formula_reduced": "Zr7V5N2",
"formula_anonymous": "A2B5C7",
"energy": -258.4161191,
"energy_per_atom": -9.229147110714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.9721191,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043203,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.172000Z",
"spacegroup": 74
},
{
"id": "mp-1247548",
"created_at": "2022-09-04T14:45:21.991412Z",
"structure_string": "Zr7 Te8 N4\n1.0\n7.873223 0.252656 -0.326120\n9.410673 8.536562 -0.146518\n4.800451 -6.196760 7.092952\nZr Te N\n7 8 4\ndirect\n0.059700 0.043562 0.984979 Zr\n0.018302 0.585499 0.712779 Zr\n0.465862 0.799278 0.156519 Zr\n0.417345 0.522684 0.200950 Zr\n0.757689 0.513411 0.338512 Zr\n0.216275 0.246190 0.895547 Zr\n0.852293 0.323465 0.743619 Zr\n0.139164 0.788921 0.094327 Te\n0.655398 0.613821 0.651569 Te\n0.525738 0.128773 0.045305 Te\n0.865491 0.252386 0.444579 Te\n0.440121 0.181294 0.563422 Te\n0.006914 0.783210 0.592847 Te\n0.251881 0.462203 0.898769 Te\n0.581766 0.820686 0.404692 Te\n0.607597 0.312101 0.229447 N\n0.505653 0.845355 0.967403 N\n0.948999 0.236910 0.905506 N\n0.691310 0.536652 0.165429 N\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Zr",
"Te",
"N"
],
"chemical_system": "N-Te-Zr",
"density": 5.874239158768884,
"density_atomic": 0.039182490619679454,
"volume": 484.910471476186,
"volume_molar": 15.369469027513459,
"formula_full": "Zr7 Te8 N4",
"formula_reduced": "Zr7(Te2N)4",
"formula_anonymous": "A4B7C8",
"energy": -139.59611898999998,
"energy_per_atom": -7.34716415736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.77611899,
"band_gap": 0.5178000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020885,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.841000Z",
"spacegroup": 1
},
{
"id": "mp-1246279",
"created_at": "2022-09-04T14:40:24.722504Z",
"structure_string": "Zr7 Se8 N4\n1.0\n7.766333 0.587958 -0.100577\n9.627333 8.447050 0.128746\n4.633612 -5.574722 6.355366\nZr Se N\n7 8 4\ndirect\n0.007599 0.076247 0.006877 Zr\n0.163315 0.501040 0.611032 Zr\n0.617042 0.771654 0.128299 Zr\n0.290416 0.601591 0.258704 Zr\n0.714773 0.552746 0.373906 Zr\n0.234524 0.242829 0.894171 Zr\n0.833362 0.327992 0.734271 Zr\n0.039256 0.747816 0.075029 Se\n0.621092 0.622861 0.689144 Se\n0.508547 0.165390 0.054759 Se\n0.943512 0.238762 0.404256 Se\n0.501182 0.127472 0.524081 Se\n0.014822 0.777951 0.627393 Se\n0.429865 0.346244 0.784777 Se\n0.524757 0.843752 0.468012 Se\n0.478638 0.375248 0.300240 N\n0.541411 0.822328 0.947438 N\n0.909211 0.265619 0.934078 N\n0.634175 0.588857 0.179732 N\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Zr",
"Se",
"N"
],
"chemical_system": "N-Se-Zr",
"density": 5.558444067983278,
"density_atomic": 0.04795393227070681,
"volume": 396.2135970986129,
"volume_molar": 12.558179225019867,
"formula_full": "Zr7 Se8 N4",
"formula_reduced": "Zr7(Se2N)4",
"formula_anonymous": "A4B7C8",
"energy": -149.50055516,
"energy_per_atom": -7.868450271578948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.28055516,
"band_gap": 0.536,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002225,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.006000Z",
"spacegroup": 1
},
{
"id": "mp-32967",
"created_at": "2022-09-04T14:41:25.897405Z",
"structure_string": "Zr28 Sb16\n1.0\n11.250793 0.000000 0.000000\n0.000000 8.557062 0.000000\n0.000000 4.147293 10.397591\nZr Sb\n28 16\ndirect\n0.940195 0.601507 0.840923 Zr\n0.559805 0.601507 0.340923 Zr\n0.261478 0.339599 0.982003 Zr\n0.294400 0.986273 0.930351 Zr\n0.723201 0.353974 0.827888 Zr\n0.078295 0.988816 0.710540 Zr\n0.941331 0.366036 0.634745 Zr\n0.000073 0.797146 0.055263 Zr\n0.238522 0.339599 0.482003 Zr\n0.205600 0.986273 0.430351 Zr\n0.776799 0.353974 0.327888 Zr\n0.421705 0.988816 0.210540 Zr\n0.558669 0.366036 0.134745 Zr\n0.499927 0.797146 0.555263 Zr\n0.500073 0.202854 0.444737 Zr\n0.441331 0.633964 0.865255 Zr\n0.578295 0.011184 0.789460 Zr\n0.223201 0.646026 0.672112 Zr\n0.794400 0.013727 0.569649 Zr\n0.761478 0.660401 0.517997 Zr\n0.999927 0.202854 0.944737 Zr\n0.058669 0.633964 0.365255 Zr\n0.921705 0.011184 0.289460 Zr\n0.276799 0.646026 0.172112 Zr\n0.705600 0.013727 0.069649 Zr\n0.738522 0.660401 0.017997 Zr\n0.440195 0.398493 0.659077 Zr\n0.059805 0.398493 0.159077 Zr\n0.683246 0.714441 0.751989 Sb\n0.816754 0.714441 0.251989 Sb\n0.346043 0.987917 0.661659 Sb\n0.492350 0.226642 0.938416 Sb\n0.676486 0.319613 0.578994 Sb\n0.153957 0.987917 0.161659 Sb\n0.007650 0.226642 0.438416 Sb\n0.176486 0.680387 0.921006 Sb\n0.823514 0.319613 0.078994 Sb\n0.992350 0.773358 0.561584 Sb\n0.323514 0.680387 0.421006 Sb\n0.507650 0.773358 0.061584 Sb\n0.183246 0.285559 0.748011 Sb\n0.316754 0.285559 0.248011 Sb\n0.846043 0.012083 0.838341 Sb\n0.653957 0.012083 0.338341 Sb\n",
"nsites": 44,
"nelements": 2,
"elements": [
"Zr",
"Sb"
],
"chemical_system": "Sb-Zr",
"density": 7.468884042531758,
"density_atomic": 0.04395538957058453,
"volume": 1001.0149023783268,
"volume_molar": 13.700574193136234,
"formula_full": "Zr28 Sb16",
"formula_reduced": "Zr7Sb4",
"formula_anonymous": "A4B7",
"energy": -337.96154206,
"energy_per_atom": -7.6809441377272725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.88954206,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.010571,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.944000Z",
"spacegroup": 14
},
{
"id": "mp-1207440",
"created_at": "2022-09-04T14:40:40.267246Z",
"structure_string": "Zr14 Pt20\n1.0\n4.854116 -6.633872 0.000000\n4.854116 6.633872 0.000000\n0.000000 0.000000 9.741211\nZr Pt\n14 20\ndirect\n0.690157 0.309843 0.000000 Zr\n0.309843 0.690157 0.000000 Zr\n0.809843 0.190157 0.500000 Zr\n0.190157 0.809843 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Zr\n0.003342 0.503342 0.250000 Zr\n0.996658 0.496658 0.750000 Zr\n0.496658 0.996658 0.750000 Zr\n0.503342 0.003342 0.250000 Zr\n0.317754 0.317754 0.183338 Zr\n0.682246 0.682246 0.816662 Zr\n0.182246 0.182246 0.683338 Zr\n0.817754 0.817754 0.316662 Zr\n0.853773 0.146321 0.209428 Pt\n0.146227 0.853679 0.790572 Pt\n0.646227 0.353679 0.709428 Pt\n0.646321 0.353773 0.290572 Pt\n0.353773 0.646321 0.290572 Pt\n0.353679 0.646227 0.709428 Pt\n0.853679 0.146227 0.790572 Pt\n0.146321 0.853773 0.209428 Pt\n0.936708 0.644619 0.999941 Pt\n0.063292 0.355381 0.000059 Pt\n0.563292 0.855381 0.499941 Pt\n0.144619 0.436708 0.500059 Pt\n0.436708 0.144619 0.500059 Pt\n0.855381 0.563292 0.499941 Pt\n0.355381 0.063292 0.000059 Pt\n0.644619 0.936708 0.999941 Pt\n0.108106 0.108106 0.393560 Pt\n0.891894 0.891894 0.606440 Pt\n0.391894 0.391894 0.893560 Pt\n0.608106 0.608106 0.106440 Pt\n",
"nsites": 34,
"nelements": 2,
"elements": [
"Zr",
"Pt"
],
"chemical_system": "Pt-Zr",
"density": 13.707535971339393,
"density_atomic": 0.05419493911549804,
"volume": 627.364852787095,
"volume_molar": 11.1119983863546,
"formula_full": "Zr14 Pt20",
"formula_reduced": "Zr7Pt10",
"formula_anonymous": "A7B10",
"energy": -277.6454037699999,
"energy_per_atom": -8.16604128735294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.6454037699999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0075372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.290000Z",
"spacegroup": 64
},
{
"id": "mp-583740",
"created_at": "2022-09-04T14:45:33.840494Z",
"structure_string": "Zr14 P8\n1.0\n1.814674 7.963416 0.000000\n-1.814674 7.963416 0.000000\n0.000000 3.809698 14.325088\nZr P\n14 8\ndirect\n0.340177 0.340177 0.970549 Zr\n0.995593 0.995593 0.667532 Zr\n0.175881 0.175881 0.458598 Zr\n0.824119 0.824119 0.541402 Zr\n0.568161 0.568161 0.831213 Zr\n0.000000 0.000000 0.000000 Zr\n0.431839 0.431839 0.168787 Zr\n0.794929 0.794929 0.796976 Zr\n0.004407 0.004407 0.332468 Zr\n0.803965 0.803965 0.310735 Zr\n0.205071 0.205071 0.203024 Zr\n0.196035 0.196035 0.689265 Zr\n0.659823 0.659823 0.029451 Zr\n0.500000 0.500000 0.500000 Zr\n0.625280 0.625280 0.601906 P\n0.936969 0.936969 0.852478 P\n0.374720 0.374720 0.398094 P\n0.369606 0.369606 0.659647 P\n0.063031 0.063031 0.147522 P\n0.823423 0.823423 0.112006 P\n0.630394 0.630394 0.340353 P\n0.176577 0.176577 0.887994 P\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Zr",
"P"
],
"chemical_system": "P-Zr",
"density": 6.116071861545502,
"density_atomic": 0.05313704098005494,
"volume": 414.0238070135996,
"volume_molar": 11.333225653758962,
"formula_full": "Zr14 P8",
"formula_reduced": "Zr7P4",
"formula_anonymous": "A4B7",
"energy": -188.66734413,
"energy_per_atom": -8.575788369545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.66734413,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007472,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.616000Z",
"spacegroup": 12
},
{
"id": "mp-561974",
"created_at": "2022-09-04T14:43:42.857762Z",
"structure_string": "Zr7 N4 O8\n1.0\n6.274436 0.000000 0.000000\n-1.010738 6.214777 0.000000\n-1.024998 -1.255637 6.159130\nZr N O\n7 4 8\ndirect\n0.400291 0.700069 0.870381 Zr\n0.995451 0.009113 0.013230 Zr\n0.134066 0.599816 0.317834 Zr\n0.311475 0.127111 0.592303 Zr\n0.704725 0.867165 0.382940 Zr\n0.857474 0.381876 0.703365 Zr\n0.615602 0.291671 0.143524 Zr\n0.580287 0.177998 0.435101 N\n0.670905 0.930850 0.062888 N\n0.073965 0.922974 0.324669 N\n0.938019 0.338060 0.070698 N\n0.817516 0.568578 0.432185 O\n0.574498 0.439132 0.824174 O\n0.172147 0.411412 0.573297 O\n0.909610 0.058022 0.681876 O\n0.424726 0.580867 0.182247 O\n0.426577 0.807584 0.580224 O\n0.322940 0.096615 0.923122 O\n0.069593 0.690820 0.886043 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 5.68738867251855,
"density_atomic": 0.07911047398301412,
"volume": 240.17047355928506,
"volume_molar": 7.612317885104594,
"formula_full": "Zr7 N4 O8",
"formula_reduced": "Zr7(NO2)4",
"formula_anonymous": "A4B7C8",
"energy": -190.12381004,
"energy_per_atom": -10.006516317894736,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.18381004,
"band_gap": 2.6451,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.67e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.501000Z",
"spacegroup": 1
},
{
"id": "mp-35527",
"created_at": "2022-09-04T14:40:03.571715Z",
"structure_string": "Zr7 N4 O8\n1.0\n6.231377 0.000000 0.000000\n-0.998296 6.209167 0.000000\n-1.111650 -1.374009 6.241456\nZr N O\n7 4 8\ndirect\n0.278874 0.126845 0.619286 Zr\n0.000000 0.000000 0.000000 Zr\n0.840799 0.385003 0.678237 Zr\n0.604538 0.324479 0.134377 Zr\n0.395462 0.675521 0.865623 Zr\n0.159201 0.614997 0.321763 Zr\n0.721126 0.873155 0.380714 Zr\n0.931136 0.075278 0.682718 N\n0.565575 0.406091 0.818272 N\n0.434425 0.593909 0.181728 N\n0.068864 0.924722 0.317282 N\n0.323226 0.082450 0.952371 O\n0.577655 0.169040 0.407061 O\n0.943980 0.328052 0.108206 O\n0.184202 0.428751 0.569521 O\n0.815798 0.571249 0.430479 O\n0.056020 0.671948 0.891794 O\n0.422345 0.830960 0.592939 O\n0.676774 0.917550 0.047629 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 5.656258408730806,
"density_atomic": 0.07867745804806235,
"volume": 241.49229615925455,
"volume_molar": 7.654213683824412,
"formula_full": "Zr7 N4 O8",
"formula_reduced": "Zr7(NO2)4",
"formula_anonymous": "A4B7C8",
"energy": -190.08101649,
"energy_per_atom": -10.004264025789473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.14101649,
"band_gap": 2.6082,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000128,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.393000Z",
"spacegroup": 2
},
{
"id": "mp-680655",
"created_at": "2022-09-04T14:41:50.659531Z",
"structure_string": "Zr28 Ni40\n1.0\n9.134035 0.000000 0.000000\n0.000000 9.146495 0.000000\n0.000000 0.000000 12.367232\nZr Ni\n28 40\ndirect\n0.185566 0.813927 0.496959 Zr\n0.499808 0.501096 0.691299 Zr\n0.000000 0.500000 0.500000 Zr\n0.314434 0.313927 0.496959 Zr\n0.500192 0.001096 0.808701 Zr\n0.185566 0.686073 0.996959 Zr\n0.252593 0.248868 0.746286 Zr\n0.499808 0.998904 0.191299 Zr\n0.752593 0.251132 0.253714 Zr\n0.814434 0.313927 0.003041 Zr\n0.685566 0.686073 0.503041 Zr\n0.500192 0.498904 0.308701 Zr\n0.685566 0.813927 0.003041 Zr\n0.814434 0.186073 0.503041 Zr\n0.999808 0.501096 0.808701 Zr\n0.314434 0.186073 0.996959 Zr\n0.000000 0.000000 0.000000 Zr\n0.247407 0.748868 0.746286 Zr\n0.247407 0.751132 0.246286 Zr\n0.752593 0.248868 0.753714 Zr\n0.999808 0.998904 0.308701 Zr\n0.500000 0.000000 0.500000 Zr\n0.747407 0.748868 0.753714 Zr\n0.747407 0.751132 0.253714 Zr\n0.252593 0.251132 0.246286 Zr\n0.000192 0.001096 0.691299 Zr\n0.500000 0.500000 0.000000 Zr\n0.000192 0.498904 0.191299 Zr\n0.494478 0.793595 0.647429 Ni\n0.606418 0.105133 0.998232 Ni\n0.606418 0.394867 0.498232 Ni\n0.986596 0.708222 0.643559 Ni\n0.013404 0.208222 0.856441 Ni\n0.790379 0.492438 0.646662 Ni\n0.106418 0.105133 0.501768 Ni\n0.994478 0.793595 0.852571 Ni\n0.893582 0.605133 0.998232 Ni\n0.793101 0.006758 0.856340 Ni\n0.206899 0.506758 0.643660 Ni\n0.513404 0.208222 0.643559 Ni\n0.106418 0.394867 0.001768 Ni\n0.986596 0.791778 0.143559 Ni\n0.005522 0.293595 0.647429 Ni\n0.290379 0.007562 0.353338 Ni\n0.290379 0.492438 0.853338 Ni\n0.706899 0.993242 0.356340 Ni\n0.486596 0.791778 0.356441 Ni\n0.005522 0.206405 0.147429 Ni\n0.486596 0.708222 0.856441 Ni\n0.709621 0.992438 0.646662 Ni\n0.505522 0.293595 0.852571 Ni\n0.393582 0.894867 0.001768 Ni\n0.293101 0.493242 0.143660 Ni\n0.706899 0.506758 0.856340 Ni\n0.505522 0.206405 0.352571 Ni\n0.293101 0.006758 0.643660 Ni\n0.793101 0.493242 0.356340 Ni\n0.206899 0.993242 0.143660 Ni\n0.709621 0.507562 0.146662 Ni\n0.494478 0.706405 0.147429 Ni\n0.209621 0.507562 0.353338 Ni\n0.994478 0.706405 0.352571 Ni\n0.013404 0.291778 0.356441 Ni\n0.393582 0.605133 0.501768 Ni\n0.893582 0.894867 0.498232 Ni\n0.209621 0.992438 0.853338 Ni\n0.790379 0.007562 0.146662 Ni\n0.513404 0.291778 0.143559 Ni\n",
"nsites": 68,
"nelements": 2,
"elements": [
"Zr",
"Ni"
],
"chemical_system": "Ni-Zr",
"density": 7.878313026906997,
"density_atomic": 0.06581411293234225,
"volume": 1033.2130445928044,
"volume_molar": 9.150227043538273,
"formula_full": "Zr28 Ni40",
"formula_reduced": "Zr7Ni10",
"formula_anonymous": "A7B10",
"energy": -500.67510658,
"energy_per_atom": -7.362869214411765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -500.67510658,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035523,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.542000Z",
"spacegroup": 61
},
{
"id": "mp-636525",
"created_at": "2022-09-04T14:48:00.684666Z",
"structure_string": "Zr14 Ni20\n1.0\n4.587059 -6.199879 0.000000\n4.587059 6.199879 0.000000\n0.000000 0.000000 9.233711\nZr Ni\n14 20\ndirect\n0.191482 0.808518 0.000000 Zr\n0.691482 0.308518 0.500000 Zr\n0.312464 0.312464 0.687547 Zr\n0.687536 0.687536 0.312453 Zr\n0.808518 0.191482 0.000000 Zr\n0.001649 0.501649 0.750000 Zr\n0.998351 0.498351 0.250000 Zr\n0.812464 0.812464 0.812453 Zr\n0.500000 0.500000 0.000000 Zr\n0.498351 0.998351 0.250000 Zr\n0.308518 0.691482 0.500000 Zr\n0.501649 0.001649 0.750000 Zr\n0.187536 0.187536 0.187547 Zr\n0.000000 0.000000 0.500000 Zr\n0.894057 0.894057 0.105576 Ni\n0.640276 0.347703 0.207126 Ni\n0.061446 0.351059 0.493315 Ni\n0.652297 0.359724 0.792874 Ni\n0.847703 0.140276 0.292874 Ni\n0.140276 0.847703 0.292874 Ni\n0.605943 0.605943 0.605576 Ni\n0.438554 0.148941 0.993315 Ni\n0.359724 0.652297 0.792874 Ni\n0.152297 0.859724 0.707126 Ni\n0.148941 0.438554 0.993315 Ni\n0.561446 0.851059 0.006685 Ni\n0.938554 0.648941 0.506685 Ni\n0.648941 0.938554 0.506685 Ni\n0.105943 0.105943 0.894424 Ni\n0.394057 0.394057 0.394424 Ni\n0.851059 0.561446 0.006685 Ni\n0.351059 0.061446 0.493315 Ni\n0.859724 0.152297 0.707126 Ni\n0.347703 0.640276 0.207126 Ni\n",
"nsites": 34,
"nelements": 2,
"elements": [
"Zr",
"Ni"
],
"chemical_system": "Ni-Zr",
"density": 7.749421873419568,
"density_atomic": 0.06473737773501893,
"volume": 525.1989065600983,
"volume_molar": 9.30241688912647,
"formula_full": "Zr14 Ni20",
"formula_reduced": "Zr7Ni10",
"formula_anonymous": "A7B10",
"energy": -250.52112852,
"energy_per_atom": -7.368268485882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.52112852,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029881,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.046000Z",
"spacegroup": 64
}
]
}