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{
"id": "jvasp-57330",
"created_at": "2022-09-04T14:38:14.496447Z",
"updated_at": "2022-09-04T14:38:14.496466Z",
"structure_string": "Ni2 Bi2 As2 O10\n1.0\n5.254777 0.028328 -0.012453\n-0.660706 6.740117 0.013581\n-2.048550 -2.716409 5.956605\nNi Bi As O\n2 2 2 10\ndirect\n0.831612 0.363139 0.739934 Ni\n0.168388 0.636862 0.260068 Ni\n0.413071 0.233042 0.971591 Bi\n0.586929 0.766959 0.028410 Bi\n0.843734 0.812323 0.611803 As\n0.156266 0.187678 0.388198 As\n0.774163 0.499317 0.050383 O\n0.270744 0.355292 0.277437 O\n0.729256 0.644709 0.722564 O\n0.579131 0.777547 0.371370 O\n0.084016 0.916243 0.195520 O\n0.856022 0.235751 0.425193 O\n0.225838 0.500684 0.949618 O\n0.915985 0.083758 0.804481 O\n0.420870 0.222454 0.628631 O\n0.143979 0.764250 0.574808 O\n",
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{
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"structure_string": "Ca2 Ti2 P2 O10\n1.0\n5.535560 -0.049955 0.007733\n-1.527625 5.326572 0.005198\n-1.616541 -2.132598 6.441040\nCa Ti P O\n2 2 2 10\ndirect\n0.336749 0.167788 0.757262 Ca\n0.669219 0.833352 0.259377 Ca\n0.002961 0.500567 0.508367 Ti\n0.002974 0.500538 0.008367 Ti\n0.682235 0.821873 0.758440 P\n0.323693 0.179237 0.258265 P\n0.671283 0.610038 0.872968 O\n0.894976 0.832974 0.644336 O\n0.334664 0.391072 0.143739 O\n0.110942 0.168148 0.372360 O\n0.593887 0.239892 0.422038 O\n0.264362 0.908759 0.095585 O\n0.412036 0.761237 0.594686 O\n0.741569 0.092336 0.921141 O\n0.922001 0.581170 0.258421 O\n0.083934 0.419935 0.758301 O\n",
"nsites": 16,
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"elements": [
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{
"id": "jvasp-43000",
"created_at": "2022-09-04T14:38:13.540469Z",
"updated_at": "2022-09-04T14:38:13.540478Z",
"structure_string": "Li2 V2 Si2 O10\n1.0\n0.000000 4.584665 0.056667\n6.229963 0.000000 0.000000\n0.000000 -0.355036 -6.401064\nLi V Si O\n2 2 2 10\ndirect\n0.499999 0.000000 0.499999 Li\n0.499999 0.500000 0.499999 Li\n0.892537 0.750000 0.244779 V\n0.107461 0.250000 0.755220 V\n0.983772 0.250000 0.254985 Si\n0.016226 0.750000 0.745014 Si\n0.150121 0.250000 0.035421 O\n0.246138 0.750000 0.295762 O\n0.773115 0.464213 0.265140 O\n0.773115 0.035787 0.265140 O\n0.229905 0.250000 0.451769 O\n0.770093 0.750000 0.548229 O\n0.226883 0.964213 0.734859 O\n0.226883 0.535786 0.734859 O\n0.753860 0.250000 0.704237 O\n0.849877 0.750000 0.964578 O\n",
"nsites": 16,
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"volume": 182.70372797598947,
"volume_molar": 6.87667229530099,
"formula_full": "Li2 V2 Si2 O10",
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},
{
"id": "jvasp-48080",
"created_at": "2022-09-04T14:38:18.331662Z",
"updated_at": "2022-09-04T14:38:18.331686Z",
"structure_string": "Li2 V2 Si2 O10\n1.0\n6.312846 0.012595 -0.000000\n0.012595 6.312846 0.000000\n-0.000000 0.000000 4.509282\nLi V Si O\n2 2 2 10\ndirect\n-0.000000 0.500000 0.500000 Li\n0.500000 -0.000000 0.500000 Li\n0.250000 0.250000 0.107215 V\n0.750000 0.750000 0.892784 V\n0.250000 0.750000 0.000000 Si\n0.750000 0.250000 0.000000 Si\n0.039217 0.744489 0.785674 O\n0.250000 0.250000 0.746452 O\n0.244488 0.539218 0.214325 O\n0.255511 0.960782 0.214325 O\n0.460782 0.755512 0.785674 O\n0.539218 0.244488 0.214325 O\n0.744489 0.039217 0.785674 O\n0.755512 0.460782 0.785674 O\n0.750000 0.750000 0.253547 O\n0.960782 0.255511 0.214325 O\n",
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{
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"structure_string": "La3 Si3 B3 O15\n1.0\n3.431347 -5.943267 0.000000\n3.431347 5.943267 -0.000000\n0.000000 -0.000000 6.834230\nLa Si B O\n3 3 3 15\ndirect\n0.600918 0.000000 0.833333 La\n0.399083 0.399083 0.500000 La\n0.000000 0.600918 0.166667 La\n0.581609 0.000000 0.333333 Si\n0.418392 0.418392 0.000000 Si\n0.000000 0.581609 0.666667 Si\n0.108653 0.000000 0.833333 B\n0.891348 0.891348 0.500000 B\n0.000000 0.108653 0.166667 B\n0.039199 0.000000 0.333333 O\n0.605716 0.469188 0.166331 O\n0.863471 0.394285 0.832998 O\n0.530813 0.136530 0.499664 O\n0.394285 0.863471 0.167002 O\n0.136530 0.530813 0.500336 O\n0.655471 0.846448 0.471281 O\n0.344530 0.190978 0.862052 O\n0.846448 0.655471 0.528719 O\n0.809023 0.153553 0.195385 O\n0.960802 0.960802 0.000000 O\n0.153553 0.809023 0.804615 O\n0.190978 0.344530 0.137948 O\n0.469188 0.605716 0.833669 O\n0.000000 0.039199 0.666667 O\n",
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"O"
],
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"density_atomic": 0.08609972717702909,
"volume": 278.7465278566302,
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"formula_full": "La3 Si3 B3 O15",
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"spacegroup": 152
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{
"id": "jvasp-96852",
"created_at": "2022-09-04T14:36:05.751470Z",
"updated_at": "2022-09-04T14:36:05.751495Z",
"structure_string": "V8 In8 Cu8 O40\n1.0\n6.218828 0.000000 0.000000\n0.000000 8.490461 -2.538691\n0.000000 0.010523 15.378040\nV In Cu O\n8 8 8 40\ndirect\n0.153483 0.069602 0.147621 V\n0.653483 0.930398 0.352379 V\n0.846517 0.930397 0.852379 V\n0.346517 0.069602 0.647621 V\n0.874064 0.323932 0.646825 V\n0.625937 0.323932 0.146825 V\n0.125936 0.676067 0.353175 V\n0.374064 0.676067 0.853175 V\n0.880726 0.624408 0.953173 In\n0.380726 0.375592 0.546827 In\n0.619274 0.624408 0.453173 In\n0.610413 0.296460 0.848144 In\n0.110413 0.703539 0.651855 In\n0.889587 0.296461 0.348145 In\n0.119274 0.375592 0.046827 In\n0.389587 0.703539 0.151856 In\n0.388426 0.286476 0.336222 Cu\n0.888426 0.713524 0.163778 Cu\n0.647361 0.933986 0.066192 Cu\n0.611575 0.713523 0.663778 Cu\n0.852640 0.933986 0.566192 Cu\n0.147361 0.066014 0.433808 Cu\n0.352639 0.066013 0.933808 Cu\n0.111574 0.286476 0.836222 Cu\n0.375963 0.721829 0.748530 O\n0.846577 0.766217 0.752624 O\n0.624038 0.278171 0.251470 O\n0.605411 0.370358 0.433783 O\n0.425021 0.028246 0.349269 O\n0.090679 0.447616 0.633986 O\n0.394589 0.629642 0.566217 O\n0.638085 0.420234 0.643390 O\n0.138085 0.579766 0.856610 O\n0.346577 0.233782 0.747376 O\n0.328277 0.286936 0.929484 O\n0.345909 0.137028 0.550573 O\n0.653423 0.766218 0.252624 O\n0.409321 0.447616 0.133986 O\n0.875695 0.055376 0.356672 O\n0.925021 0.971754 0.150731 O\n0.117515 0.849465 0.437664 O\n0.171723 0.286937 0.429484 O\n0.590679 0.552383 0.866014 O\n0.074980 0.028246 0.849269 O\n0.154091 0.137028 0.050573 O\n0.375694 0.944623 0.143328 O\n0.882485 0.150534 0.562336 O\n0.624306 0.055376 0.856672 O\n0.124306 0.944623 0.643328 O\n0.124037 0.721829 0.248530 O\n0.828277 0.713063 0.570516 O\n0.617516 0.150534 0.062336 O\n0.654091 0.862971 0.449427 O\n0.105411 0.629642 0.066217 O\n0.894590 0.370357 0.933783 O\n0.861916 0.420234 0.143390 O\n0.574980 0.971754 0.650731 O\n0.845909 0.862971 0.949427 O\n0.671723 0.713063 0.070516 O\n0.909321 0.552383 0.366014 O\n0.361916 0.579766 0.356610 O\n0.153423 0.233782 0.247376 O\n0.875963 0.278170 0.751470 O\n0.382485 0.849465 0.937664 O\n",
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"elements": [
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],
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"density": 5.059328302076763,
"density_atomic": 0.07880437357392754,
"volume": 812.1376656837538,
"volume_molar": 7.6418864675709175,
"formula_full": "V8 In8 Cu8 O40",
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},
{
"id": "jvasp-91490",
"created_at": "2022-09-04T14:36:08.623731Z",
"updated_at": "2022-09-04T14:36:08.623763Z",
"structure_string": "Li4 Ta4 Si4 O20\n1.0\n7.517398 -0.014904 0.000000\n-3.701996 6.552322 0.000000\n0.000000 0.000000 7.917233\nLi Ta Si O\n4 4 4 20\ndirect\n0.751130 0.308654 0.434216 Li\n0.248870 0.691346 0.565783 Li\n0.751130 0.808654 0.065783 Li\n0.248870 0.191347 0.934216 Li\n0.748430 0.007466 0.739446 Ta\n0.748430 0.507466 0.760553 Ta\n0.251570 0.992534 0.260553 Ta\n0.251570 0.492534 0.239447 Ta\n0.749575 0.740498 0.387928 Si\n0.749575 0.240499 0.112072 Si\n0.250425 0.259502 0.612072 Si\n0.250425 0.759502 0.887928 Si\n0.055368 0.649533 0.757968 O\n0.245033 0.935133 0.006957 O\n0.055368 0.149533 0.742031 O\n0.260639 0.588730 0.010535 O\n0.248950 0.247206 0.171812 O\n0.754967 0.564867 0.506957 O\n0.751050 0.752794 0.828187 O\n0.245033 0.435133 0.493043 O\n0.739361 0.411271 0.989464 O\n0.751050 0.252795 0.671812 O\n0.944632 0.350467 0.242031 O\n0.260640 0.088730 0.489464 O\n0.754967 0.064868 0.993043 O\n0.739360 0.911271 0.510535 O\n0.557332 0.148172 0.245540 O\n0.944632 0.850467 0.257968 O\n0.248950 0.747206 0.328187 O\n0.442668 0.851828 0.754459 O\n0.442668 0.351828 0.745540 O\n0.557332 0.648172 0.254459 O\n",
"nsites": 32,
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"formula_full": "Li4 Ta4 Si4 O20",
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{
"id": "jvasp-86527",
"created_at": "2022-09-04T14:35:58.670737Z",
"updated_at": "2022-09-04T14:35:58.670768Z",
"structure_string": "Ti2 Tl2 P2 S10\n1.0\n6.242110 0.018154 -0.832651\n-0.494071 6.775537 -2.004865\n0.006859 -0.022367 9.109070\nTi Tl P S\n2 2 2 10\ndirect\n0.502336 0.276917 0.000818 Ti\n0.497664 0.723082 0.999182 Ti\n0.725279 0.685059 0.450929 Tl\n0.274722 0.314940 0.549070 Tl\n0.277292 0.895436 0.729093 P\n0.722708 0.104564 0.270906 P\n0.155971 0.692602 0.826389 S\n0.332399 0.543734 0.132522 S\n0.397101 0.061706 0.175279 S\n0.602899 0.938293 0.824720 S\n0.159285 0.163871 0.831310 S\n0.772791 0.188061 0.501786 S\n0.667601 0.456265 0.867478 S\n0.227209 0.811938 0.498213 S\n0.840715 0.836128 0.168690 S\n0.844029 0.307397 0.173610 S\n",
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"density_atomic": 0.041549071194223984,
"volume": 385.0868272170731,
"volume_molar": 14.494044239518832,
"formula_full": "Ti2 Tl2 P2 S10",
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"spacegroup": 2
},
{
"id": "jvasp-86025",
"created_at": "2022-09-04T14:36:06.348479Z",
"updated_at": "2022-09-04T14:36:06.348489Z",
"structure_string": "Mn2 V2 Bi2 O10\n1.0\n5.071000 0.015877 -1.672564\n-1.520114 6.324857 -2.366398\n-0.048005 -0.004578 6.978113\nMn V Bi O\n2 2 2 10\ndirect\n0.324533 0.361696 0.224934 Mn\n0.675469 0.638305 0.775066 Mn\n0.654902 0.182090 0.885174 V\n0.345100 0.817911 0.114827 V\n0.089230 0.758414 0.524609 Bi\n0.910772 0.241587 0.475391 Bi\n0.228614 0.649589 0.224760 O\n0.429389 0.086113 0.293951 O\n0.632609 0.757791 0.073511 O\n0.570613 0.913888 0.706050 O\n0.727925 0.500445 0.444635 O\n0.771388 0.350412 0.775240 O\n0.915694 0.217065 0.132953 O\n0.084309 0.782936 0.867047 O\n0.367393 0.242210 0.926489 O\n0.272077 0.499556 0.555365 O\n",
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"elements": [
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"formula_full": "Mn2 V2 Bi2 O10",
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{
"id": "jvasp-97328",
"created_at": "2022-09-04T14:36:02.397288Z",
"updated_at": "2022-09-04T14:36:02.397313Z",
"structure_string": "K8 Si8 Sb8 O40\n1.0\n6.522980 0.000000 0.000000\n0.000000 10.746569 0.000000\n0.000000 0.000000 13.123108\nK Si Sb O\n8 8 8 40\ndirect\n0.804066 0.062139 0.607414 K\n0.304066 0.562139 0.892587 K\n0.695934 0.062139 0.107414 K\n0.774269 0.307917 0.382074 K\n0.274269 0.807917 0.117927 K\n0.725730 0.307917 0.882074 K\n0.225731 0.807917 0.617927 K\n0.195934 0.562139 0.392587 K\n0.004086 0.001341 0.318641 Si\n0.824815 0.750722 0.000510 Si\n0.324816 0.250722 0.499491 Si\n0.675184 0.750722 0.500510 Si\n0.175184 0.250722 -0.000510 Si\n0.504086 0.501341 0.181359 Si\n0.495914 0.001341 0.818641 Si\n0.995914 0.501341 0.681359 Si\n0.500811 0.001332 0.381830 Sb\n0.753739 0.749599 0.252895 Sb\n0.246261 0.249599 0.747105 Sb\n0.746261 0.749599 0.752895 Sb\n0.253739 0.249599 0.247105 Sb\n0.000811 0.501332 0.118170 Sb\n-0.000811 0.001332 0.881830 Sb\n0.499189 0.501332 0.618170 Sb\n0.198710 0.973516 0.393982 O\n0.325558 0.232300 0.098364 O\n0.825558 0.732300 0.401636 O\n0.174442 0.232300 0.598364 O\n0.681318 0.766519 0.102427 O\n0.318682 0.266519 0.897573 O\n0.818682 0.766519 0.602427 O\n0.181318 0.266519 0.397573 O\n0.530429 0.874821 0.272481 O\n0.533536 0.877422 0.492487 O\n0.469571 0.374821 0.727519 O\n0.969571 0.874821 0.772481 O\n0.030429 0.374821 0.227519 O\n0.482446 0.131897 0.274321 O\n0.517554 0.631897 0.725679 O\n0.017554 0.131897 0.774321 O\n0.982446 0.631897 0.225679 O\n0.957907 0.886203 0.239292 O\n0.042093 0.386203 0.760708 O\n0.542093 0.886203 0.739292 O\n0.457907 0.386203 0.260708 O\n0.042805 0.117228 0.238478 O\n0.957195 0.617228 0.761522 O\n0.033536 0.377422 0.007513 O\n0.457195 0.117228 0.738478 O\n0.542805 0.617228 0.261522 O\n0.801290 0.473516 0.606018 O\n0.301290 0.973516 0.893982 O\n0.698710 0.473516 0.106018 O\n0.806919 0.033186 0.391804 O\n0.193081 0.533186 0.608197 O\n0.693081 0.033186 0.891804 O\n0.306919 0.533186 0.108196 O\n0.487678 0.134858 0.488235 O\n0.512322 0.634858 0.511765 O\n0.012322 0.134858 0.988235 O\n0.987678 0.634858 0.011765 O\n0.466464 0.377422 0.507513 O\n0.674442 0.732300 0.901636 O\n0.966464 0.877422 0.992487 O\n",
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],
"chemical_system": "K-O-Sb-Si",
"density": 3.883677826125578,
"density_atomic": 0.06957086330821191,
"volume": 919.9253388084039,
"volume_molar": 8.65612481092953,
"formula_full": "K8 Si8 Sb8 O40",
"formula_reduced": "KSiSbO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.0306375249999995,
"spacegroup": 33
},
{
"id": "jvasp-98119",
"created_at": "2022-09-04T14:36:21.033199Z",
"updated_at": "2022-09-04T14:36:21.033224Z",
"structure_string": "Mn4 Fe4 Bi4 O20\n1.0\n5.705788 0.000000 0.000000\n0.000000 7.490059 -0.000000\n0.000000 -0.000000 8.593952\nMn Fe Bi O\n4 4 4 20\ndirect\n0.500000 0.902478 0.148289 Mn\n0.500000 0.597523 0.648289 Mn\n0.500000 0.402478 0.351711 Mn\n0.500000 0.097523 0.851711 Mn\n0.735426 0.500000 0.000000 Fe\n0.264574 0.500000 0.000000 Fe\n0.735426 0.000000 0.500000 Fe\n0.264574 0.000000 0.500000 Fe\n0.000000 0.652294 0.330419 Bi\n0.000000 0.152294 0.169581 Bi\n0.000000 0.847706 0.830419 Bi\n0.000000 0.347706 0.669581 Bi\n0.000000 0.653362 0.052533 O\n0.718709 0.500000 0.500000 O\n0.500000 0.155779 0.431271 O\n0.500000 0.844221 0.568729 O\n0.281291 0.000000 0.000000 O\n0.256218 0.605559 0.796174 O\n0.743783 0.894441 0.296174 O\n0.743783 0.394441 0.203826 O\n0.256218 0.105559 0.703825 O\n0.718709 0.000000 0.000000 O\n0.281291 0.500000 0.500000 O\n0.500000 0.344221 0.931271 O\n0.743783 0.105559 0.703825 O\n0.743783 0.605559 0.796174 O\n0.256218 0.394441 0.203826 O\n0.256218 0.894441 0.296174 O\n0.000000 0.153362 0.447467 O\n0.500000 0.655779 0.068729 O\n0.000000 0.846638 0.552533 O\n0.000000 0.346638 0.947467 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Fe-Mn-O",
"density": 7.229614078536108,
"density_atomic": 0.08712768695555731,
"volume": 367.27705185520165,
"volume_molar": 6.91185657559326,
"formula_full": "Mn4 Fe4 Bi4 O20",
"formula_reduced": "MnFeBiO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.8050118176724137,
"spacegroup": 55
},
{
"id": "jvasp-111627",
"created_at": "2022-09-04T14:38:40.650589Z",
"updated_at": "2022-09-04T14:38:40.650623Z",
"structure_string": "Ca2 Zn2 Si2 O10\n1.0\n8.417950 -0.019598 0.572174\n-7.005056 4.668130 0.572174\n-0.011802 -0.038828 5.414475\nCa Zn Si O\n2 2 2 10\ndirect\n0.225511 0.083976 0.112755 Ca\n0.083976 0.225511 0.612755 Ca\n0.768817 0.269285 0.992445 Zn\n0.269285 0.768818 0.492445 Zn\n0.650895 0.376216 0.508187 Si\n0.376216 0.650896 0.008186 Si\n0.787872 0.836387 0.365883 O\n0.836387 0.787872 0.865883 O\n0.702999 0.992231 0.922337 O\n0.992231 0.702999 0.422337 O\n0.597137 0.179209 0.339378 O\n0.179209 0.597137 0.839378 O\n0.549997 0.232902 0.807729 O\n0.232902 0.549998 0.307729 O\n0.441465 0.347094 0.435286 O\n0.347094 0.441465 0.935286 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Zn",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-Zn",
"density": 3.339385751151804,
"density_atomic": 0.07533004872820949,
"volume": 212.39864131414458,
"volume_molar": 7.994340720165813,
"formula_full": "Ca2 Zn2 Si2 O10",
"formula_reduced": "CaZnSiO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 1.6556158649999997,
"spacegroup": 9
}
]
}