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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=12096",
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"results": [
{
"id": "mp-1215392",
"created_at": "2022-09-04T14:41:27.949004Z",
"structure_string": "Zr5 Sc5 Ga6\n1.0\n4.050319 -6.972803 0.000000\n4.050319 6.972803 0.000000\n0.000000 0.000000 5.859413\nZr Sc Ga\n5 5 6\ndirect\n0.999819 0.762014 0.000000 Zr\n0.762014 0.999819 0.000000 Zr\n0.761663 0.761663 0.500000 Zr\n0.999046 0.234637 0.500000 Zr\n0.234637 0.999046 0.500000 Zr\n0.667405 0.333242 0.249849 Sc\n0.333242 0.667405 0.249849 Sc\n0.333242 0.667405 0.750151 Sc\n0.667405 0.333242 0.750151 Sc\n0.239009 0.239009 0.000000 Sc\n0.605207 0.605207 0.000000 Ga\n0.998355 0.397111 0.000000 Ga\n0.397111 0.998355 0.000000 Ga\n0.399261 0.399261 0.500000 Ga\n0.000646 0.601947 0.500000 Ga\n0.601947 0.000646 0.500000 Ga\n",
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"updated_at": "2021-11-28T01:35:24.574000Z",
"spacegroup": 38
},
{
"id": "mp-1215925",
"created_at": "2022-09-04T14:39:46.209433Z",
"structure_string": "Zr5 Se8\n1.0\n-2.054689 -3.561782 0.022527\n2.266410 -3.596510 -14.503422\n6.154150 -3.556234 -0.093778\nZr Se\n5 8\ndirect\n0.780001 0.437932 0.462674 Zr\n0.955474 0.092487 0.607375 Zr\n0.453082 0.094346 0.123998 Zr\n0.199935 0.604963 0.513972 Zr\n0.702536 0.603057 0.046372 Zr\n0.251804 0.498813 0.231198 Se\n0.739201 0.520308 0.746788 Se\n0.495093 0.007854 0.505231 Se\n0.989605 0.017529 0.983020 Se\n0.370641 0.257840 0.038648 Se\n0.866276 0.262259 0.537612 Se\n0.614518 0.766695 0.955480 Se\n0.115283 0.768916 0.447784 Se\n",
"nsites": 13,
"nelements": 2,
"elements": [
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],
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"volume": 422.7541239178468,
"volume_molar": 19.58372954695197,
"formula_full": "Zr5 Se8",
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"energy": -83.92146893,
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"updated_at": "2021-11-28T01:34:24.593000Z",
"spacegroup": 8
},
{
"id": "mp-1215359",
"created_at": "2022-09-04T14:39:10.393111Z",
"structure_string": "Zr5 Se8\n1.0\n-1.917590 -3.321363 0.000000\n1.917590 -3.321363 0.000000\n1.917590 1.107121 25.777028\nZr Se\n5 8\ndirect\n0.750019 0.124991 0.625028 Zr\n0.249038 0.375481 0.873557 Zr\n0.750962 0.624519 0.126443 Zr\n0.249981 0.875009 0.374972 Zr\n0.000000 0.000000 0.000000 Zr\n0.375818 0.812091 0.563727 Se\n0.875377 0.062312 0.813065 Se\n0.374973 0.312514 0.062459 Se\n0.875683 0.562159 0.313524 Se\n0.124317 0.437841 0.686476 Se\n0.625027 0.687486 0.937541 Se\n0.124623 0.937688 0.186935 Se\n0.624182 0.187909 0.436273 Se\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Zr",
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],
"chemical_system": "Se-Zr",
"density": 5.501273204503962,
"density_atomic": 0.039592088702559605,
"volume": 328.34842580961276,
"volume_molar": 15.21046491192235,
"formula_full": "Zr5 Se8",
"formula_reduced": "Zr5Se8",
"formula_anonymous": "A5B8",
"energy": -90.46694681,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.129000Z",
"spacegroup": 166
},
{
"id": "mp-1215348",
"created_at": "2022-09-04T14:46:58.012814Z",
"structure_string": "Zr5 Si3\n1.0\n3.723335 0.000000 0.000000\n0.000000 6.461146 0.000000\n0.000000 0.300303 7.150323\nZr Si\n5 3\ndirect\n0.500000 0.292009 0.837680 Zr\n0.500000 0.689667 0.139045 Zr\n0.500000 0.836557 0.708973 Zr\n0.500000 0.147542 0.332394 Zr\n0.000000 0.543743 0.484358 Zr\n0.000000 0.131365 0.605799 Si\n0.000000 0.369161 0.133500 Si\n0.000000 0.599956 0.868253 Si\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Zr",
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],
"chemical_system": "Si-Zr",
"density": 5.216488129778483,
"density_atomic": 0.046507464038501055,
"volume": 172.01539936422304,
"volume_molar": 12.948761848237071,
"formula_full": "Zr5 Si3",
"formula_reduced": "Zr5Si3",
"formula_anonymous": "A3B5",
"energy": -62.16846163,
"energy_per_atom": -7.77105770375,
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"energy_uncorrected": -62.38146163,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.845000Z",
"spacegroup": 6
},
{
"id": "mp-568115",
"created_at": "2022-09-04T14:48:17.378100Z",
"structure_string": "Zr10 Si6\n1.0\n4.009017 -6.943820 0.000000\n4.009017 6.943820 0.000000\n0.000000 0.000000 5.574932\nZr Si\n10 6\ndirect\n0.747472 0.747472 0.250000 Zr\n0.000000 0.252528 0.250000 Zr\n0.747472 0.000000 0.750000 Zr\n0.333333 0.666667 0.500000 Zr\n0.252528 0.000000 0.250000 Zr\n0.666667 0.333333 0.500000 Zr\n0.000000 0.747472 0.750000 Zr\n0.333333 0.666667 0.000000 Zr\n0.252528 0.252528 0.750000 Zr\n0.666667 0.333333 0.000000 Zr\n0.610486 0.610486 0.750000 Si\n0.389514 0.000000 0.750000 Si\n0.610486 0.000000 0.250000 Si\n0.000000 0.389514 0.750000 Si\n0.389514 0.389514 0.250000 Si\n0.000000 0.610486 0.250000 Si\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Zr",
"Si"
],
"chemical_system": "Si-Zr",
"density": 5.781887335196134,
"density_atomic": 0.05154826592650901,
"volume": 310.38871458471124,
"volume_molar": 11.682528309653726,
"formula_full": "Zr10 Si6",
"formula_reduced": "Zr5Si3",
"formula_anonymous": "A3B5",
"energy": -130.72330722,
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"energy_uncorrected": -131.14930722,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0008725,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:55.295000Z",
"spacegroup": 193
},
{
"id": "mp-1207408",
"created_at": "2022-09-04T14:39:18.338071Z",
"structure_string": "Zr10 Si6 N2\n1.0\n3.977095 -6.888530 0.000000\n3.977095 6.888530 0.000000\n0.000000 0.000000 5.634460\nZr Si N\n10 6 2\ndirect\n0.234092 0.000000 0.750000 Zr\n0.765908 0.000000 0.250000 Zr\n0.000000 0.234092 0.750000 Zr\n0.000000 0.765908 0.250000 Zr\n0.765908 0.765908 0.750000 Zr\n0.234092 0.234092 0.250000 Zr\n0.333333 0.666667 0.500000 Zr\n0.666667 0.333333 0.500000 Zr\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.596159 0.000000 0.750000 Si\n0.403841 0.000000 0.250000 Si\n0.000000 0.596159 0.750000 Si\n0.000000 0.403841 0.250000 Si\n0.403841 0.403841 0.750000 Si\n0.596159 0.596159 0.250000 Si\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Zr",
"Si",
"N"
],
"chemical_system": "N-Si-Zr",
"density": 5.963680099130112,
"density_atomic": 0.05830391129328072,
"volume": 308.7271436980665,
"volume_molar": 10.32887953212502,
"formula_full": "Zr10 Si6 N2",
"formula_reduced": "Zr5Si3N",
"formula_anonymous": "AB3C5",
"energy": -154.43356018,
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"energy_above_hull": null,
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"energy_uncorrected": -154.13756018,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:41.653000Z",
"spacegroup": 193
},
{
"id": "mp-1304",
"created_at": "2022-09-04T14:42:39.581600Z",
"structure_string": "Zr20 Si16\n1.0\n7.159662 0.000000 0.000000\n0.000000 7.159662 0.000000\n0.000000 0.000000 13.065647\nZr Si\n20 16\ndirect\n0.354440 0.501246 0.376806 Zr\n0.854440 0.998754 0.373194 Zr\n0.001246 0.145560 0.126806 Zr\n0.998754 0.854440 0.626806 Zr\n0.645560 0.498754 0.876806 Zr\n0.501246 0.354440 0.623194 Zr\n0.498754 0.645560 0.123194 Zr\n0.145560 0.001246 0.873194 Zr\n0.998120 0.649211 0.035671 Zr\n0.001880 0.350789 0.535671 Zr\n0.649211 0.998120 0.964329 Zr\n0.149211 0.501880 0.785671 Zr\n0.850789 0.498120 0.285671 Zr\n0.501880 0.149211 0.214329 Zr\n0.498120 0.850789 0.714329 Zr\n0.350789 0.001880 0.464329 Zr\n0.675850 0.675850 0.500000 Zr\n0.824150 0.175850 0.750000 Zr\n0.175850 0.824150 0.250000 Zr\n0.324150 0.324150 0.000000 Zr\n0.051076 0.699291 0.437592 Si\n0.948924 0.300709 0.937592 Si\n0.699291 0.051076 0.562408 Si\n0.199291 0.448924 0.187592 Si\n0.800709 0.551076 0.687592 Si\n0.448924 0.199291 0.812408 Si\n0.551076 0.800709 0.312408 Si\n0.300709 0.948924 0.062408 Si\n0.853162 0.794678 0.822578 Si\n0.146838 0.205322 0.322578 Si\n0.794678 0.853162 0.177422 Si\n0.294678 0.646838 0.572578 Si\n0.705322 0.353162 0.072578 Si\n0.646838 0.294678 0.427422 Si\n0.353162 0.705322 0.927422 Si\n0.205322 0.146838 0.677422 Si\n",
"nsites": 36,
"nelements": 2,
"elements": [
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],
"chemical_system": "Si-Zr",
"density": 5.637603999132223,
"density_atomic": 0.05375099893973764,
"volume": 669.7549945138883,
"volume_molar": 11.203774587987953,
"formula_full": "Zr20 Si16",
"formula_reduced": "Zr5Si4",
"formula_anonymous": "A4B5",
"energy": -289.19173006999995,
"energy_per_atom": -8.033103613055554,
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"updated_at": "2021-11-28T01:36:04.694000Z",
"spacegroup": 92
},
{
"id": "mp-1196506",
"created_at": "2022-09-04T14:43:03.916342Z",
"structure_string": "Zr10 Si12 H72 C24 Br40 O12\n1.0\n-10.173764 0.000000 1.301801\n-0.076300 0.000000 -14.186231\n0.000000 -23.750825 0.000000\nZr Si H C Br O\n10 12 72 24 40 12\ndirect\n0.500000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.838877 0.099855 0.810321 Zr\n0.161123 0.400145 0.310321 Zr\n0.161123 0.900145 0.189679 Zr\n0.838877 0.599855 0.689679 Zr\n0.091190 0.950414 0.866664 Zr\n0.908810 0.549586 0.366664 Zr\n0.908810 0.049586 0.133336 Zr\n0.091190 0.450414 0.633336 Zr\n0.648130 0.156619 0.418362 Si\n0.351870 0.343381 0.918362 Si\n0.351870 0.843381 0.581638 Si\n0.648130 0.656619 0.081638 Si\n0.486253 0.227817 0.525724 Si\n0.513747 0.272183 0.025724 Si\n0.513747 0.772183 0.474276 Si\n0.486253 0.727817 0.974276 Si\n0.336317 0.065809 0.610924 Si\n0.663683 0.434191 0.110924 Si\n0.663683 0.934191 0.389076 Si\n0.336317 0.565809 0.889076 Si\n0.569639 0.281219 0.360878 H\n0.430361 0.218781 0.860878 H\n0.430361 0.718781 0.639122 H\n0.569639 0.781219 0.139122 H\n0.619118 0.189126 0.318558 H\n0.380882 0.310874 0.818558 H\n0.380882 0.810874 0.681442 H\n0.619118 0.689126 0.181442 H\n0.463552 0.172135 0.353492 H\n0.536448 0.327865 0.853492 H\n0.536448 0.827865 0.646508 H\n0.463552 0.672135 0.146508 H\n0.859877 0.171454 0.468572 H\n0.140123 0.328546 0.968572 H\n0.140123 0.828546 0.531428 H\n0.859877 0.671454 0.031428 H\n0.881893 0.181251 0.394058 H\n0.118107 0.318749 0.894058 H\n0.118107 0.818749 0.605942 H\n0.881893 0.681251 0.105942 H\n0.836384 0.278554 0.432455 H\n0.163616 0.221446 0.932455 H\n0.163616 0.721446 0.567545 H\n0.836384 0.778554 0.067545 H\n0.313392 0.332824 0.518087 H\n0.686608 0.167176 0.018087 H\n0.686608 0.667176 0.481913 H\n0.313392 0.832824 0.981913 H\n0.425776 0.349535 0.461362 H\n0.574224 0.150465 0.961362 H\n0.574224 0.650465 0.538638 H\n0.425776 0.849535 0.038638 H\n0.302470 0.249371 0.461430 H\n0.697530 0.250629 0.961430 H\n0.697530 0.750629 0.538570 H\n0.302470 0.749371 0.038570 H\n0.668141 0.251327 0.594884 H\n0.331859 0.248673 0.094884 H\n0.331859 0.748673 0.405116 H\n0.668141 0.751327 0.905116 H\n0.672165 0.349815 0.547970 H\n0.327835 0.150185 0.047970 H\n0.327835 0.650185 0.452030 H\n0.672165 0.849815 0.952030 H\n0.555547 0.336767 0.603029 H\n0.444453 0.163233 0.103029 H\n0.444453 0.663233 0.396971 H\n0.555547 0.836767 0.896971 H\n0.111314 0.053077 0.570421 H\n0.888686 0.446923 0.070421 H\n0.888686 0.946923 0.429579 H\n0.111314 0.553077 0.929579 H\n0.112086 0.005192 0.639936 H\n0.887914 0.494808 0.139936 H\n0.887914 0.994808 0.360064 H\n0.112086 0.505192 0.860064 H\n0.128345 0.129413 0.630425 H\n0.871655 0.370587 0.130425 H\n0.871655 0.870587 0.369575 H\n0.128345 0.629413 0.869575 H\n0.400378 0.162649 0.693877 H\n0.599622 0.337351 0.193877 H\n0.599622 0.837351 0.306123 H\n0.400378 0.662649 0.806123 H\n0.373979 0.040948 0.711791 H\n0.626021 0.459052 0.211791 H\n0.626021 0.959052 0.288209 H\n0.373979 0.540948 0.788209 H\n0.523670 0.088164 0.678053 H\n0.476330 0.411836 0.178053 H\n0.476330 0.911836 0.321947 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Br\n0.844283 0.271572 0.842355 Br\n0.155717 0.228428 0.342355 Br\n0.155717 0.728428 0.157645 Br\n0.844283 0.771572 0.657645 Br\n0.825837 0.126815 0.705109 Br\n0.174163 0.373185 0.205109 Br\n0.174163 0.873185 0.294891 Br\n0.825837 0.626815 0.794891 Br\n0.911733 0.052523 0.919123 Br\n0.088267 0.447477 0.419123 Br\n0.088267 0.947477 0.080877 Br\n0.911733 0.552523 0.580877 Br\n0.877727 0.910641 0.796424 Br\n0.122273 0.589359 0.296424 Br\n0.122273 0.089359 0.203576 Br\n0.877727 0.410641 0.703576 Br\n0.114640 0.113927 0.800202 Br\n0.885360 0.386073 0.300202 Br\n0.885360 0.886073 0.199798 Br\n0.114640 0.613927 0.699798 Br\n0.017583 0.807633 0.928577 Br\n0.982417 0.692367 0.428577 Br\n0.982417 0.192367 0.071423 Br\n0.017583 0.307633 0.571423 Br\n0.276214 0.028434 0.930015 Br\n0.723786 0.471566 0.430015 Br\n0.723786 0.971566 0.069985 Br\n0.276214 0.528434 0.569985 Br\n0.236315 0.866952 0.800187 Br\n0.763686 0.633048 0.300187 Br\n0.763686 0.133048 0.199813 Br\n0.236315 0.366952 0.699813 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