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{
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"results": [
{
"id": "jvasp-61703",
"created_at": "2022-09-04T14:35:50.643442Z",
"updated_at": "2022-09-04T14:35:50.643466Z",
"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335712 4.335713 4.469798\n4.335712 -4.335713 4.469798\n4.335713 4.335712 -4.469798\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.985182 0.028049 0.650940 Na\n0.377108 0.334241 0.349059 Na\n0.971951 0.622892 0.957134 Na\n0.665759 0.014818 0.042866 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.749680 0.509571 0.267977 Si\n0.241594 0.481702 0.732022 Si\n0.518297 0.250320 0.759891 Si\n0.490429 0.758406 0.240109 Si\n0.000000 0.000000 0.000000 Cl\n0.410750 0.693817 0.982185 O\n0.571434 0.589250 0.283067 O\n0.690292 0.996926 0.389168 O\n0.698877 0.309709 0.306634 O\n0.003074 0.392242 0.693365 O\n0.990084 0.717176 0.433470 O\n0.283706 0.556613 0.566529 O\n0.282824 0.716294 0.272907 O\n0.443387 0.009916 0.727093 O\n0.306183 0.288367 0.716933 O\n0.711633 0.428566 0.017815 O\n0.607758 0.301123 0.610831 O\n",
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"formula_full": "Na4 Be1 Al1 Si4 Cl1 O12",
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{
"id": "jvasp-96803",
"created_at": "2022-09-04T14:35:56.817154Z",
"updated_at": "2022-09-04T14:35:56.817186Z",
"structure_string": "K1 Ca12 Si4 S2 O26 F1\n1.0\n6.965786 -0.007571 12.523336\n3.242685 6.165001 12.523336\n-0.012552 -0.007571 14.330247\nK Ca Si S O F\n1 12 4 2 26 1\ndirect\n0.000000 0.000000 0.000000 K\n0.555474 0.083069 0.555473 Ca\n0.688102 0.225025 0.688102 Ca\n0.555473 0.555473 0.083069 Ca\n0.225024 0.688102 0.688103 Ca\n0.774976 0.311898 0.311898 Ca\n0.916931 0.444527 0.444527 Ca\n0.083069 0.555473 0.555474 Ca\n0.444527 0.444527 0.916931 Ca\n0.311898 0.774975 0.311899 Ca\n0.688102 0.688102 0.225025 Ca\n0.311898 0.311898 0.774976 Ca\n0.444527 0.916931 0.444528 Ca\n0.204047 0.204047 0.204047 Si\n0.917615 0.917615 0.917615 Si\n0.795953 0.795953 0.795953 Si\n0.082385 0.082385 0.082385 Si\n0.676432 0.676432 0.676432 S\n0.323568 0.323568 0.323568 S\n0.431747 0.431747 0.431748 O\n0.244805 0.244805 0.244805 O\n0.681849 0.681849 0.060574 O\n0.640016 0.640016 0.640016 O\n0.123098 0.123098 0.123098 O\n0.181770 0.800685 0.800686 O\n0.800685 0.800685 0.181770 O\n0.800639 0.465132 0.800639 O\n0.755195 0.755195 0.755195 O\n0.359984 0.359984 0.359984 O\n0.318150 0.939427 0.318152 O\n0.199315 0.199315 0.818230 O\n0.568253 0.568253 0.568253 O\n0.465132 0.800639 0.800640 O\n0.199315 0.818230 0.199316 O\n0.681850 0.060573 0.681849 O\n0.199361 0.534868 0.199361 O\n0.939427 0.318151 0.318151 O\n0.818230 0.199315 0.199315 O\n0.199361 0.199361 0.534868 O\n0.534868 0.199361 0.199361 O\n0.060573 0.681849 0.681850 O\n0.318151 0.318151 0.939427 O\n0.800639 0.800639 0.465133 O\n0.876902 0.876902 0.876903 O\n0.800685 0.181770 0.800685 O\n0.500000 0.500000 0.500000 F\n",
"nsites": 46,
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"elements": [
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"Ca",
"Si",
"S",
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"F"
],
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"density": 3.0448225391898527,
"density_atomic": 0.07454531327223954,
"volume": 617.0743401668723,
"volume_molar": 8.07849681710658,
"formula_full": "K1 Ca12 Si4 S2 O26 F1",
"formula_reduced": "KCa12Si4S2O26F",
"formula_anonymous": "ABC2D4E12F26",
"energy_above_hull": 1.9912401896195653,
"spacegroup": 166
},
{
"id": "jvasp-116628",
"created_at": "2022-09-04T14:38:44.590229Z",
"updated_at": "2022-09-04T14:38:44.590265Z",
"structure_string": "Ba2 Yb2 Al6 Si2 N8 O6\n1.0\n6.155226 -0.000000 0.000000\n-3.077613 5.330582 0.000000\n-0.000000 -0.000000 10.165202\nYb Ba Al Si N O\n2 2 6 2 8 6\ndirect\n0.666667 0.333333 0.925364 Yb\n0.333334 0.666666 0.425364 Yb\n0.666667 0.333333 0.551390 Ba\n0.333334 0.666666 0.051391 Ba\n0.165792 0.331584 0.741214 Al\n0.165793 0.834208 0.741214 Al\n0.834209 0.668415 0.241214 Al\n0.668416 0.834208 0.741214 Al\n0.834208 0.165792 0.241214 Al\n0.331585 0.165792 0.241214 Al\n0.000000 0.000000 0.000661 Si\n0.000000 0.000000 0.500661 Si\n0.000000 0.000000 0.321757 N\n0.000000 0.000000 0.821757 N\n0.301658 0.150829 0.060519 N\n0.849172 0.150829 0.060519 N\n0.150829 0.301657 0.560519 N\n0.849172 0.698342 0.060519 N\n0.150829 0.849171 0.560519 N\n0.698343 0.849171 0.560519 N\n0.512222 0.487779 0.292978 O\n0.487779 0.975557 0.792978 O\n0.487779 0.512221 0.792978 O\n0.512222 0.024442 0.292978 O\n0.024443 0.512221 0.792978 O\n0.975558 0.487779 0.292978 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
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"Ba",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ba-N-O-Si-Yb",
"density": 5.21190530738462,
"density_atomic": 0.07795405350279665,
"volume": 333.52980161663095,
"volume_molar": 7.725243896116259,
"formula_full": "Ba2 Yb2 Al6 Si2 N8 O6",
"formula_reduced": "BaYbAl3SiN4O3",
"formula_anonymous": "ABCD3E3F4",
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},
{
"id": "jvasp-47347",
"created_at": "2022-09-04T14:38:05.356939Z",
"updated_at": "2022-09-04T14:38:05.356960Z",
"structure_string": "Li3 V1 Cr1 P2 O8 F2\n1.0\n5.243244 -0.006693 0.046216\n-0.657727 5.214247 0.000004\n-2.272763 -2.330184 6.489969\nLi V Cr P O F\n3 1 1 2 8 2\ndirect\n0.759650 0.418728 0.850724 Li\n0.499381 0.002964 0.501076 Li\n0.240159 0.585483 0.151338 Li\n-0.000409 0.001898 0.000727 V\n0.999363 0.001817 0.500717 Cr\n0.671724 0.372079 0.242699 P\n0.327394 0.631672 0.758727 P\n0.119167 0.648852 0.873912 O\n0.260866 0.783314 0.601836 O\n0.320835 0.327484 0.650282 O\n0.623489 0.748687 0.916075 O\n0.738107 0.220510 0.399650 O\n0.678100 0.676218 0.351054 O\n0.880154 0.354954 0.127692 O\n0.375701 0.254989 0.085254 O\n0.842573 0.080449 0.733893 F\n0.156404 0.923497 0.267626 F\n",
"nsites": 17,
"nelements": 6,
"elements": [
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"V",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P-V",
"density": 3.2805420107212258,
"density_atomic": 0.09549329925304617,
"volume": 178.02296216566955,
"volume_molar": 6.306349039257745,
"formula_full": "Li3 V1 Cr1 P2 O8 F2",
"formula_reduced": "Li3VCrP2(O4F)2",
"formula_anonymous": "ABC2D2E3F8",
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"spacegroup": 2
},
{
"id": "jvasp-46751",
"created_at": "2022-09-04T14:38:01.572186Z",
"updated_at": "2022-09-04T14:38:01.572208Z",
"structure_string": "Li6 Cr1 Fe1 P2 C2 O14\n1.0\n0.000000 4.945344 0.075402\n6.332663 0.000000 0.000000\n0.000000 -0.816921 -8.581772\nLi Cr Fe P C O\n6 1 1 2 2 14\ndirect\n0.802176 0.500000 0.887916 Li\n0.275945 0.259978 0.729502 Li\n0.275945 0.740022 0.729502 Li\n0.721501 0.770527 0.269887 Li\n0.721501 0.229473 0.269887 Li\n0.195184 0.000000 0.104830 Li\n0.197431 0.500000 0.331562 Cr\n0.791424 0.000000 0.667384 Fe\n0.269870 0.000000 0.409073 P\n0.740570 0.500000 0.592436 P\n0.666656 0.000000 0.961767 C\n0.324399 0.500000 0.038935 C\n0.489454 0.500000 0.170480 O\n0.153874 0.811471 0.304988 O\n0.153874 0.188528 0.304988 O\n0.834674 0.500000 0.427705 O\n0.586510 0.000000 0.422786 O\n0.426060 0.500000 0.579678 O\n0.919222 0.000000 0.939939 O\n0.856519 0.689427 0.694321 O\n0.856519 0.310572 0.694321 O\n0.486626 0.000000 0.838611 O\n0.420016 0.500000 0.905505 O\n0.589131 0.000000 0.101037 O\n0.176206 0.000000 0.571786 O\n0.068707 0.500000 0.051170 O\n",
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"elements": [
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],
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"volume": 268.3669680198068,
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"formula_full": "Li6 Cr1 Fe1 P2 C2 O14",
"formula_reduced": "Li6CrFeP2(CO7)2",
"formula_anonymous": "ABC2D2E6F14",
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},
{
"id": "jvasp-97715",
"created_at": "2022-09-04T14:36:01.940025Z",
"updated_at": "2022-09-04T14:36:01.940045Z",
"structure_string": "Li4 B4 H60 C20 N4 O12\n1.0\n8.791259 0.000000 -2.777034\n0.000000 9.615205 0.000000\n0.034519 0.000000 9.988483\nLi B H C N O\n4 4 60 20 4 12\ndirect\n0.852451 0.677269 0.815270 Li\n0.647549 0.177269 0.184731 Li\n0.147549 0.322731 0.184730 Li\n0.352451 0.822731 0.815270 Li\n0.408296 0.337422 0.221972 B\n0.091704 0.837422 0.778028 B\n0.908296 0.162578 0.221972 B\n0.591704 0.662578 0.778028 B\n0.839505 0.102067 0.296088 H\n0.340361 0.227960 0.178387 H\n0.476354 0.368101 0.951885 H\n0.034394 0.210501 0.510208 H\n0.023646 0.868101 0.048115 H\n0.199204 0.300739 0.494843 H\n0.147971 0.524518 0.962397 H\n0.837193 0.594102 0.175574 H\n0.337982 0.508800 0.746841 H\n0.965606 0.789499 0.489793 H\n0.259809 0.083576 0.658425 H\n0.486002 0.867728 0.589213 H\n0.159639 0.727960 0.821613 H\n0.385559 0.495363 0.586802 H\n0.699204 0.199261 0.494844 H\n0.840361 0.272040 0.178387 H\n0.594711 0.586468 0.877544 H\n0.852029 0.475482 0.037603 H\n0.939833 0.344616 0.648642 H\n0.780903 0.411585 0.407510 H\n0.523646 0.631898 0.048115 H\n0.013999 0.367729 0.410787 H\n0.162018 0.008801 0.253159 H\n0.565423 0.319249 0.818135 H\n0.300796 0.800738 0.505156 H\n0.647971 0.975481 0.962397 H\n0.434577 0.680751 0.181865 H\n0.614442 0.504637 0.413198 H\n0.534394 0.289499 0.510208 H\n0.280903 0.088415 0.407510 H\n0.060167 0.655384 0.351358 H\n0.662807 0.094102 0.824427 H\n0.240191 0.583575 0.341575 H\n0.740191 0.916424 0.341575 H\n0.759809 0.416424 0.658426 H\n0.339505 0.397933 0.296087 H\n0.465606 0.710500 0.489792 H\n0.986002 0.632271 0.589213 H\n0.094711 0.913531 0.877544 H\n0.885559 0.004637 0.586802 H\n0.560167 0.844615 0.351358 H\n0.065423 0.180751 0.818135 H\n0.352029 0.024518 0.037603 H\n0.976354 0.131898 0.951886 H\n0.513999 0.132271 0.410787 H\n0.934577 0.819248 0.181865 H\n0.837982 0.991199 0.746841 H\n0.405290 0.413531 0.122456 H\n0.219097 0.588414 0.592490 H\n0.114442 -0.004637 0.413198 H\n0.719097 0.911585 0.592491 H\n0.439833 0.155384 0.648642 H\n0.660495 0.602066 0.703913 H\n0.659639 0.772039 0.821614 H\n0.662018 0.491199 0.253160 H\n0.337193 0.905898 0.175573 H\n0.162807 0.405898 0.824427 H\n0.800796 0.699261 0.505157 H\n0.905290 0.086468 0.122457 H\n0.160495 0.897933 0.703913 H\n0.162079 0.065571 0.348232 C\n0.004340 0.785062 0.115318 C\n0.871629 0.377144 0.717330 C\n0.094422 0.440151 0.891840 C\n0.837921 0.934429 0.651769 C\n0.337921 0.565570 0.651768 C\n0.995660 0.214937 0.884683 C\n0.504340 0.714937 0.115318 C\n0.495660 0.285063 0.884682 C\n0.405578 0.940150 0.108160 C\n0.662079 0.434429 0.348232 C\n0.918849 0.728147 0.562128 C\n0.905578 0.559849 0.108161 C\n0.418849 0.771853 0.562128 C\n0.581151 0.228147 0.437872 C\n0.628371 0.877143 0.282670 C\n0.081151 0.271853 0.437872 C\n0.594422 0.059849 0.891840 C\n0.371629 0.122856 0.717330 C\n0.128371 0.622856 0.282670 C\n0.573457 0.306481 0.310269 N\n0.073457 0.193519 0.310269 N\n0.926543 0.806481 0.689731 N\n0.426543 0.693518 0.689731 N\n0.148988 0.737033 0.199988 O\n0.449274 0.011752 0.806059 O\n0.648988 0.762967 0.199988 O\n0.572894 0.174950 0.974836 O\n0.550726 0.988247 0.193941 O\n0.072894 0.325050 0.974836 O\n0.949275 0.488248 0.806059 O\n0.427106 0.825050 0.025164 O\n0.851012 0.262967 0.800012 O\n0.351012 0.237033 0.800012 O\n0.927106 0.674949 0.025164 O\n0.050726 0.511752 0.193941 O\n",
"nsites": 104,
"nelements": 6,
"elements": [
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"B",
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],
"chemical_system": "B-C-H-Li-N-O",
"density": 1.2174754299368726,
"density_atomic": 0.12304113725909664,
"volume": 845.2457634636428,
"volume_molar": 4.8944124657420405,
"formula_full": "Li4 B4 H60 C20 N4 O12",
"formula_reduced": "LiBH15C5NO3",
"formula_anonymous": "ABCD3E5F15",
"energy_above_hull": 4.234093705128205,
"spacegroup": 14
},
{
"id": "jvasp-61909",
"created_at": "2022-09-04T14:35:41.488070Z",
"updated_at": "2022-09-04T14:35:41.488088Z",
"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335746 4.335746 4.469791\n4.335746 -4.335746 4.469791\n4.335746 4.335746 -4.469791\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.971967 0.014818 0.349074 Na\n0.665745 0.622893 0.650927 Na\n0.377107 0.028033 0.042851 Na\n0.985183 0.334256 0.957150 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.490437 0.250317 0.732035 Si\n0.518283 0.758403 0.267966 Si\n0.749683 0.481717 0.240119 Si\n0.241597 0.509564 0.759882 Si\n0.000000 0.000000 0.000000 Cl\n0.306178 0.589240 0.017800 O\n0.410760 0.428560 0.716938 O\n0.003076 0.309699 0.610824 O\n0.690302 0.301125 0.693378 O\n0.607747 0.996924 0.306623 O\n0.282834 0.009917 0.566545 O\n0.443372 0.716290 0.433456 O\n0.283710 0.717167 0.727083 O\n0.990083 0.556628 0.272918 O\n0.711622 0.693822 0.283063 O\n0.571441 0.288379 0.982201 O\n0.698875 0.392253 0.389177 O\n",
"nsites": 23,
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"elements": [
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],
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"density": 2.3108900971767126,
"density_atomic": 0.0684310121744551,
"volume": 336.1049218644433,
"volume_molar": 8.80030934607165,
"formula_full": "Na4 Be1 Al1 Si4 Cl1 O12",
"formula_reduced": "Na4BeAlSi4ClO12",
"formula_anonymous": "ABCD4E4F12",
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"spacegroup": 82
},
{
"id": "jvasp-98876",
"created_at": "2022-09-04T14:35:45.597351Z",
"updated_at": "2022-09-04T14:35:45.597368Z",
"structure_string": "Ag2 Sb2 C12 N8 O4 F12\n1.0\n7.638114 -0.001538 0.117099\n1.113803 7.556469 0.117099\n0.133673 0.115391 10.402538\nAg Sb C N O F\n2 2 12 8 4 12\ndirect\n0.720662 0.279337 0.250000 Ag\n0.279336 0.720663 0.750000 Ag\n0.305708 0.694291 0.250000 Sb\n0.694290 0.305709 0.750000 Sb\n0.219433 0.054745 0.955198 C\n0.796477 0.626008 0.059669 C\n0.054745 0.219434 0.455198 C\n0.373991 0.203522 0.440331 C\n0.220583 0.183460 0.523366 C\n0.626007 0.796478 0.559669 C\n0.945254 0.780566 0.544802 C\n0.779416 0.816540 0.476635 C\n0.183459 0.220583 0.023365 C\n0.203521 0.373992 0.940331 C\n0.816539 0.779417 0.976635 C\n0.780565 0.945254 0.044802 C\n0.510168 0.778980 0.630698 N\n0.778980 0.510169 0.130697 N\n0.242397 0.923650 0.900130 N\n0.076350 0.757602 0.599870 N\n0.923649 0.242397 0.400130 N\n0.489830 0.221020 0.369303 N\n0.221019 0.489831 0.869303 N\n0.757602 0.076350 0.099870 N\n0.771161 0.861254 0.363605 O\n0.861253 0.771162 0.863605 O\n0.228838 0.138746 0.636396 O\n0.138746 0.228838 0.136396 O\n0.446342 0.837633 0.147309 F\n0.617501 0.503054 0.858680 F\n0.837632 0.446343 0.647309 F\n0.162366 0.553657 0.352691 F\n0.503053 0.617502 0.358680 F\n0.382497 0.496946 0.141320 F\n0.766600 0.106063 0.641681 F\n0.233399 0.893937 0.358319 F\n0.893936 0.233399 0.858319 F\n0.106063 0.766601 0.141681 F\n0.496945 0.382498 0.641320 F\n0.553656 0.162366 0.852691 F\n",
"nsites": 40,
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"elements": [
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