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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=10264",
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"results": [
{
"id": "mp-24480",
"created_at": "2022-09-04T14:48:25.433801Z",
"structure_string": "Cr2 H34 N8 Cl4 O6\n1.0\n6.836277 0.000000 0.000000\n-2.142672 7.635915 0.000000\n-2.904432 -1.304056 9.951312\nCr H N Cl O\n2 34 8 4 6\ndirect\n0.988955 0.992345 0.850391 Cr\n0.011045 0.007655 0.149609 Cr\n0.539721 0.328055 0.592711 H\n0.460279 0.671945 0.407289 H\n0.744554 0.390147 0.548077 H\n0.255446 0.609853 0.451923 H\n0.606080 0.327684 0.158707 H\n0.393920 0.672316 0.841293 H\n0.672250 0.427614 0.306589 H\n0.327750 0.572386 0.693411 H\n0.255964 0.886671 0.734218 H\n0.744036 0.113329 0.265782 H\n0.191239 0.057699 0.663843 H\n0.808761 0.942301 0.336157 H\n0.362861 0.091621 0.814848 H\n0.637139 0.908379 0.185152 H\n0.711714 0.083305 0.642493 H\n0.288286 0.916695 0.357507 H\n0.761592 0.900245 0.592051 H\n0.238408 0.099755 0.407949 H\n0.604098 0.886211 0.687281 H\n0.395902 0.113789 0.312719 H\n0.267827 0.913362 0.040005 H\n0.732173 0.086638 0.959995 H\n0.110505 0.331105 0.279296 H\n0.889495 0.668895 0.720704 H\n0.243375 0.345099 0.169435 H\n0.756625 0.654901 0.830565 H\n0.985956 0.335094 0.119192 H\n0.014044 0.664906 0.880808 H\n0.922696 0.700478 0.242470 H\n0.077304 0.299522 0.757530 H\n0.786611 0.662799 0.081497 H\n0.213389 0.337201 0.918503 H\n0.045830 0.681291 0.129047 H\n0.954170 0.318709 0.870953 H\n0.224097 0.004041 0.752301 N\n0.775903 0.995959 0.247699 N\n0.739188 0.966504 0.671396 N\n0.260812 0.033496 0.328604 N\n0.068789 0.269295 0.851038 N\n0.931211 0.730705 0.148962 N\n0.902288 0.712706 0.817657 N\n0.097712 0.287294 0.182343 N\n0.808908 0.674205 0.452794 Cl\n0.191092 0.325795 0.547206 Cl\n0.651739 0.330051 0.957667 Cl\n0.348261 0.669949 0.042333 Cl\n0.680673 0.310404 0.604131 O\n0.319327 0.689596 0.395869 O\n0.604296 0.310615 0.251733 O\n0.395704 0.689385 0.748267 O\n0.800045 0.990195 0.967695 O\n0.199955 0.009805 0.032305 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Cr",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Cr-H-N-O",
"density": 1.5603366932676677,
"density_atomic": 0.10395195947016778,
"volume": 519.4707273940032,
"volume_molar": 5.793196001974584,
"formula_full": "Cr2 H34 N8 Cl4 O6",
"formula_reduced": "CrH17N4Cl2O3",
"formula_anonymous": "AB2C3D4E17",
"energy": -287.1505106,
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"band_gap": 3.6068,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:39:41.342000Z",
"spacegroup": 2
},
{
"id": "mp-1025324",
"created_at": "2022-09-04T14:48:25.455995Z",
"structure_string": "Si1 Sn1 Pt5\n1.0\n4.017644 0.000000 0.000000\n0.000000 4.017644 0.000000\n0.000000 0.000000 7.108830\nSi Sn Pt\n1 1 5\ndirect\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 Sn\n0.000000 0.500000 0.295989 Pt\n0.000000 0.500000 0.704011 Pt\n0.500000 0.000000 0.295989 Pt\n0.500000 0.000000 0.704011 Pt\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 7,
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"elements": [
"Si",
"Sn",
"Pt"
],
"chemical_system": "Pt-Si-Sn",
"density": 16.239936559406324,
"density_atomic": 0.061003816779939865,
"volume": 114.74691862725938,
"volume_molar": 9.871744224994599,
"formula_full": "Si1 Sn1 Pt5",
"formula_reduced": "SiSnPt5",
"formula_anonymous": "ABC5",
"energy": -43.53865345,
"energy_per_atom": -6.219807635714285,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -43.53865345,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:19.192000Z",
"spacegroup": 123
},
{
"id": "mp-1341389",
"created_at": "2022-09-04T14:48:25.133852Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.194500 0.000000 0.000000\n-1.939219 5.595587 0.000000\n-0.928603 -3.077082 9.778672\nLi Mn Co O\n9 2 5 16\ndirect\n0.374500 0.811150 0.120625 Li\n0.130530 0.942378 0.369815 Li\n0.870107 0.065850 0.629751 Li\n0.626775 0.195177 0.877741 Li\n0.375524 0.318423 0.122488 Li\n0.131044 0.431702 0.373617 Li\n0.868250 0.557202 0.629565 Li\n0.625667 0.677602 0.877437 Li\n0.999972 0.501141 0.998847 Li\n0.002946 0.005585 0.998648 Mn\n0.502343 0.746920 0.500846 Mn\n0.755299 0.122402 0.249869 Co\n0.498054 0.246858 0.499589 Co\n0.240386 0.382893 0.753847 Co\n0.758813 0.615690 0.241133 Co\n0.246109 0.870793 0.751952 Co\n0.694537 0.675620 0.067273 O\n0.462144 0.789351 0.318273 O\n0.229521 0.902233 0.560565 O\n0.945799 0.055050 0.819008 O\n0.720386 0.144408 0.069554 O\n0.443381 0.281073 0.324317 O\n0.200822 0.420559 0.567406 O\n0.961461 0.555702 0.807397 O\n0.066371 0.964607 0.175506 O\n0.797651 0.074681 0.434760 O\n0.535591 0.201473 0.678507 O\n0.301994 0.331974 0.928944 O\n0.028725 0.452050 0.199239 O\n0.772676 0.592291 0.440751 O\n0.552609 0.704515 0.681083 O\n0.280013 0.862645 0.931647 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.223952176997467,
"density_atomic": 0.11258504249776145,
"volume": 284.2295858318503,
"volume_molar": 5.3489705438622,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -176.29062006,
"energy_per_atom": -5.509081876875,
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"updated_at": "2021-11-28T01:39:34.579000Z",
"spacegroup": 1
},
{
"id": "mp-753532",
"created_at": "2022-09-04T14:48:25.145573Z",
"structure_string": "Nb4 O6 F4\n1.0\n5.221577 0.000000 0.000000\n-0.150954 5.780577 0.000000\n-2.321377 -1.779012 6.281751\nNb O F\n4 6 4\ndirect\n0.069259 0.672980 0.191835 Nb\n0.425102 0.806608 0.821343 Nb\n0.574898 0.193392 0.178657 Nb\n0.930741 0.327020 0.808165 Nb\n0.746288 0.645604 0.901881 O\n0.651639 0.149341 0.906069 O\n0.145859 0.516864 0.727109 O\n0.854141 0.483136 0.272891 O\n0.348361 0.850659 0.093931 O\n0.253712 0.354396 0.098119 O\n0.614227 0.245626 0.502168 F\n0.922112 0.002610 0.283667 F\n0.077888 0.997390 0.716333 F\n0.385773 0.754374 0.497832 F\n",
"nsites": 14,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Nb-O",
"density": 4.760881370034076,
"density_atomic": 0.0738370676421569,
"volume": 189.60666298192442,
"volume_molar": 8.155985810793075,
"formula_full": "Nb4 O6 F4",
"formula_reduced": "Nb2O3F2",
"formula_anonymous": "A2B2C3",
"energy": -120.19100302,
"energy_per_atom": -8.585071644285714,
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"total_magnetization": 1.97e-05,
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"updated_at": "2021-11-28T01:39:25.075000Z",
"spacegroup": 2
},
{
"id": "mp-1210621",
"created_at": "2022-09-04T14:48:25.148107Z",
"structure_string": "Na2 Eu2 Cl8\n1.0\n6.951072 0.000000 0.000000\n1.513615 6.853794 0.000000\n0.245215 0.020360 7.107233\nNa Eu Cl\n2 2 8\ndirect\n0.231598 0.195352 0.534793 Na\n0.768402 0.804648 0.465207 Na\n0.788411 0.304633 0.050941 Eu\n0.211589 0.695367 0.949059 Eu\n0.607750 0.202192 0.369624 Cl\n0.392250 0.797808 0.630376 Cl\n0.091346 0.002749 0.212510 Cl\n0.908654 0.997251 0.787490 Cl\n0.046947 0.503400 0.246087 Cl\n0.953053 0.496600 0.753913 Cl\n0.567089 0.689883 0.122710 Cl\n0.432911 0.310117 0.877290 Cl\n",
"nsites": 12,
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"elements": [
"Na",
"Eu",
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],
"chemical_system": "Cl-Eu-Na",
"density": 3.1069477518002127,
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"volume": 338.5972194390901,
"volume_molar": 16.992334303390074,
"formula_full": "Na2 Eu2 Cl8",
"formula_reduced": "NaEuCl4",
"formula_anonymous": "ABC4",
"energy": -64.90504141,
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"spacegroup": 2
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{
"id": "mp-627206",
"created_at": "2022-09-04T14:48:25.164604Z",
"structure_string": "Si20 H20 O30\n1.0\n8.061236 0.000000 0.000000\n3.548118 9.618134 0.000000\n3.814258 0.004910 12.213419\nSi H O\n20 20 30\ndirect\n0.291186 0.182098 0.875701 Si\n0.300913 0.363526 0.642725 Si\n0.666499 0.927313 0.091761 Si\n0.664841 0.509168 0.415199 Si\n0.270308 0.905739 0.715932 Si\n0.847237 0.614295 0.825347 Si\n0.760304 0.124792 0.236107 Si\n0.022671 0.424571 0.191230 Si\n0.813049 0.993109 0.780900 Si\n0.611163 0.515754 0.697530 Si\n0.208290 0.005474 0.206989 Si\n0.430935 0.554248 0.290430 Si\n0.821912 0.232976 0.546375 Si\n0.541197 0.228094 0.942054 Si\n0.171660 0.802307 0.464222 Si\n0.407663 0.705764 0.049777 Si\n0.286901 0.137953 0.498459 Si\n0.921407 0.375156 0.037122 Si\n0.755317 0.825995 0.486303 Si\n0.098724 0.619801 0.987927 Si\n0.107856 0.056197 0.888879 H\n0.104323 0.593952 0.629680 H\n0.041867 0.073203 0.624867 H\n0.505937 0.314939 0.311658 H\n0.943788 0.367576 0.626014 H\n0.087672 0.837775 0.154738 H\n0.105640 0.695878 0.332472 H\n0.723520 0.243828 0.055066 H\n0.045935 0.852986 0.980886 H\n0.902796 0.591140 0.447365 H\n0.064146 0.338799 0.808657 H\n0.620886 0.731832 0.198704 H\n0.503563 0.944587 0.568596 H\n0.752197 0.407688 0.896756 H\n0.766942 0.836413 0.302794 H\n0.896688 0.679165 0.170915 H\n0.597582 0.172842 0.677074 H\n0.465468 0.467924 0.910501 H\n0.003372 0.974646 0.368040 H\n0.254248 0.559395 0.168484 H\n0.241234 0.033527 0.855363 O\n0.105737 0.516775 0.681719 O\n0.761409 0.017877 0.144633 O\n0.848325 0.475381 0.308192 O\n0.041865 0.989273 0.726375 O\n0.721073 0.589161 0.752886 O\n0.985222 0.092093 0.220345 O\n0.400582 0.403454 0.328995 O\n0.749628 0.123245 0.871288 O\n0.816478 0.370951 0.632255 O\n0.208471 0.850669 0.127355 O\n0.206882 0.660304 0.367949 O\n0.046572 0.126513 0.550882 O\n0.760363 0.297997 0.098365 O\n0.948600 0.815533 0.519884 O\n0.304815 0.641796 0.977989 O\n0.108610 0.242643 0.981754 O\n0.214748 0.291198 0.567685 O\n0.967756 0.796078 0.989573 O\n0.774623 0.646552 0.480635 O\n0.199654 0.292940 0.776735 O\n0.696947 0.791588 0.191383 O\n0.357058 0.010780 0.610238 O\n0.854594 0.436093 0.907566 O\n0.845064 0.845733 0.347023 O\n0.024217 0.604028 0.145649 O\n0.733134 0.134357 0.654683 O\n0.562706 0.386594 0.867997 O\n0.137626 0.933679 0.353410 O\n0.366281 0.581596 0.165142 O\n",
"nsites": 70,
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"volume": 946.9558156450443,
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"formula_full": "Si20 H20 O30",
"formula_reduced": "Si2H2O3",
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"energy": -430.73588567,
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{
"id": "mp-190",
"created_at": "2022-09-04T14:48:25.166505Z",
"structure_string": "Re1 O3\n1.0\n3.796324 0.000000 0.000000\n0.000000 3.796324 0.000000\n0.000000 0.000000 3.796324\nRe O\n1 3\ndirect\n0.000000 0.000000 0.000000 Re\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
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"elements": [
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"volume": 54.71290967825269,
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"formula_full": "Re1 O3",
"formula_reduced": "ReO3",
"formula_anonymous": "AB3",
"energy": -35.82995324,
"energy_per_atom": -8.95748831,
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"updated_at": "2021-11-28T01:39:32.964000Z",
"spacegroup": 221
},
{
"id": "mp-1239063",
"created_at": "2022-09-04T14:48:25.243919Z",
"structure_string": "Mn2 Se2 O10\n1.0\n4.733344 3.018350 0.000000\n-4.733344 3.018350 0.000000\n0.000000 3.006471 6.698213\nMn Se O\n2 2 10\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.438042 0.561958 0.250000 Se\n0.561958 0.438042 0.750000 Se\n0.575175 0.905319 0.211006 O\n0.094681 0.424826 0.288994 O\n0.424826 0.094681 0.788994 O\n0.905319 0.575174 0.711006 O\n0.403193 0.282466 0.430885 O\n0.717534 0.596807 0.069115 O\n0.596807 0.717534 0.569115 O\n0.282466 0.403193 0.930885 O\n0.067494 0.932506 0.250000 O\n0.932506 0.067494 0.750000 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.711531931869168,
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"volume": 191.39324941536574,
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"formula_full": "Mn2 Se2 O10",
"formula_reduced": "MnSeO5",
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{
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},
{
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"elements": [
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"formula_full": "Nb7 Co6",
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{
"id": "mp-1348593",
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"structure_string": "Y4 Fe13 Si2 Sb2 O28\n1.0\n12.022972 2.863104 0.000000\n-12.022972 2.863104 0.000000\n0.000000 1.620800 9.282300\nY Fe Si Sb O\n4 13 2 2 28\ndirect\n0.074697 0.486910 0.656381 Y\n0.513090 0.925303 0.343619 Y\n0.925303 0.513090 0.343619 Y\n0.486910 0.074697 0.656381 Y\n0.917911 0.655872 0.645810 Fe\n0.663054 0.786749 0.328347 Fe\n0.344128 0.082089 0.354190 Fe\n0.082089 0.344128 0.354190 Fe\n0.336946 0.213251 0.671653 Fe\n0.289830 0.710170 0.000000 Fe\n0.213251 0.336946 0.671653 Fe\n0.000000 0.000000 0.000000 Fe\n0.427453 0.572547 0.000000 Fe\n0.786749 0.663054 0.328347 Fe\n0.655872 0.917911 0.645810 Fe\n0.572547 0.427453 0.000000 Fe\n0.710170 0.289830 0.000000 Fe\n0.248859 0.248859 0.293941 Si\n0.751141 0.751141 0.706059 Si\n0.862000 0.138000 0.000000 Sb\n0.138000 0.862000 0.000000 Sb\n0.720228 0.980361 0.404201 O\n0.127264 0.546869 0.388029 O\n0.959130 0.959130 0.341149 O\n0.315705 0.315705 0.117785 O\n0.872736 0.453131 0.611971 O\n0.279772 0.019639 0.595799 O\n0.008715 0.598321 0.103847 O\n0.991285 0.401679 0.896153 O\n0.684295 0.684295 0.882215 O\n0.118063 0.268366 0.891255 O\n0.311844 0.421690 0.361032 O\n0.019639 0.279772 0.595799 O\n0.401679 0.991285 0.896153 O\n0.731634 0.881937 0.108745 O\n0.578310 0.688156 0.638968 O\n0.040870 0.040870 0.658851 O\n0.268366 0.118063 0.891255 O\n0.881937 0.731634 0.108745 O\n0.598321 0.008715 0.103847 O\n0.124608 0.402913 0.120363 O\n0.875392 0.597087 0.879637 O\n0.421690 0.311844 0.361032 O\n0.402913 0.124608 0.120363 O\n0.546869 0.127264 0.388029 O\n0.688156 0.578310 0.638968 O\n0.597087 0.875392 0.879637 O\n0.980361 0.720228 0.404201 O\n0.453131 0.872736 0.611971 O\n",
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{
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"structure_string": "Li4 Fe3 Ni3 O12\n1.0\n5.909994 0.000000 0.000000\n-0.071294 5.956208 0.000000\n-1.450152 -1.545971 6.232406\nLi Fe Ni O\n4 3 3 12\ndirect\n0.828473 0.839255 0.340120 Li\n0.171527 0.160745 0.659880 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.166412 0.669415 0.665170 Fe\n0.500000 0.000000 0.000000 Fe\n0.833588 0.330585 0.334830 Fe\n0.664969 0.669982 0.663562 Ni\n0.000000 0.000000 0.000000 Ni\n0.335031 0.330018 0.336438 Ni\n0.240789 0.744091 0.974988 O\n0.596913 0.095078 0.311737 O\n0.734515 0.773820 0.989466 O\n0.062669 0.112152 0.329360 O\n0.395608 0.448442 0.657773 O\n0.931098 0.433693 0.654545 O\n0.403087 0.904922 0.688263 O\n0.937331 0.887848 0.670640 O\n0.265485 0.226180 0.010534 O\n0.604392 0.551558 0.342227 O\n0.759211 0.255909 0.025012 O\n0.068902 0.566307 0.345455 O\n",
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}