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{
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"results": [
{
"id": "jvasp-41760",
"created_at": "2022-09-04T14:37:31.134812Z",
"updated_at": "2022-09-04T14:37:31.134841Z",
"structure_string": "Ba1 Na2 Mg1 P2 O8\n1.0\n2.663495 -4.613308 -0.000000\n2.663495 4.613308 -0.000000\n-0.000000 0.000000 7.009164\nBa Na Mg P O\n1 2 1 2 8\ndirect\n0.000000 0.000000 0.500000 Ba\n0.333332 0.666666 0.819014 Na\n0.666666 0.333332 0.180986 Na\n0.000000 0.000000 0.000000 Mg\n0.666666 0.333332 0.744202 P\n0.333332 0.666666 0.255798 P\n0.874764 0.231385 0.822295 O\n0.356620 0.125234 0.822295 O\n0.768612 0.643378 0.822295 O\n0.666666 0.333332 0.524884 O\n0.333332 0.666666 0.475116 O\n0.231386 0.356620 0.177704 O\n0.643378 0.874764 0.177704 O\n0.125234 0.768613 0.177704 O\n",
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"elements": [
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"density_atomic": 0.08127696572422516,
"volume": 172.2505247981619,
"volume_molar": 7.409406473702868,
"formula_full": "Ba1 Na2 Mg1 P2 O8",
"formula_reduced": "BaNa2Mg(PO4)2",
"formula_anonymous": "ABC2D2E8",
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{
"id": "jvasp-42786",
"created_at": "2022-09-04T14:37:30.158784Z",
"updated_at": "2022-09-04T14:37:30.158807Z",
"structure_string": "Na1 Li1 Fe2 Si4 O12\n1.0\n4.753656 4.279410 -0.058260\n-4.753656 4.279410 0.058260\n-1.638799 0.000000 5.012880\nNa Li Fe Si O\n1 1 2 4 12\ndirect\n0.705976 0.705976 0.750000 Na\n0.257323 0.257323 0.250000 Li\n0.087663 0.087664 0.750000 Fe\n0.915484 0.915484 0.250000 Fe\n0.203632 0.610263 0.742833 Si\n0.390589 0.798864 0.240488 Si\n0.610263 0.203632 0.757167 Si\n0.798864 0.390589 0.259512 Si\n0.906848 0.630608 0.190797 O\n0.653805 0.369450 0.481530 O\n0.366619 0.105170 0.671518 O\n0.634454 0.348688 0.980990 O\n0.369450 0.653805 0.018470 O\n0.197292 0.975061 0.137918 O\n0.348687 0.634454 0.519010 O\n0.105169 0.366619 0.828482 O\n0.808968 0.033245 0.863688 O\n0.033245 0.808968 0.636312 O\n0.630608 0.906848 0.309203 O\n0.975061 0.197292 0.362082 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Na",
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-Na-O-Si",
"density": 3.6454848481968023,
"density_atomic": 0.09845654775573018,
"volume": 203.1352962894842,
"volume_molar": 6.116546737897898,
"formula_full": "Na1 Li1 Fe2 Si4 O12",
"formula_reduced": "NaLiFe2(SiO3)4",
"formula_anonymous": "ABC2D4E12",
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"spacegroup": 5
},
{
"id": "jvasp-34644",
"created_at": "2022-09-04T14:37:13.258552Z",
"updated_at": "2022-09-04T14:37:13.258581Z",
"structure_string": "Ba2 C2 S2 N2 Cl2\n1.0\n0.000000 5.911953 0.028487\n4.629109 0.000000 0.000000\n0.000000 -1.392384 -8.525015\nBa C S N Cl\n2 2 2 2 2\ndirect\n0.208939 0.250000 0.300030 Ba\n0.791061 0.750000 0.699970 Ba\n0.604773 0.750000 0.151138 C\n0.395228 0.250000 0.848862 C\n0.140178 0.250000 0.896853 S\n0.859823 0.750000 0.103147 S\n0.419412 0.750000 0.186103 N\n0.580588 0.250000 0.813897 N\n0.253733 0.750000 0.553592 Cl\n0.746267 0.250000 0.446408 Cl\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "Ba-C-Cl-N-S",
"density": 3.288900204412417,
"density_atomic": 0.04289615802185405,
"volume": 233.12111063432206,
"volume_molar": 14.038881423674203,
"formula_full": "Ba2 C2 S2 N2 Cl2",
"formula_reduced": "BaCSNCl",
"formula_anonymous": "ABCDE",
"energy_above_hull": 2.5108446575,
"spacegroup": 11
},
{
"id": "jvasp-101855",
"created_at": "2022-09-04T14:37:13.095276Z",
"updated_at": "2022-09-04T14:37:13.095307Z",
"structure_string": "H2 C4 S2 N2 O4\n1.0\n4.616567 0.011067 0.531423\n0.946582 5.993122 2.045002\n-0.092777 -0.053849 6.446713\nH C S N O\n2 4 2 2 4\ndirect\n0.431495 0.188086 0.596748 H\n0.431547 0.688087 0.096738 H\n0.915271 0.242000 0.718390 C\n0.629726 0.248191 0.851811 C\n0.915317 0.742007 0.218376 C\n0.629772 0.748192 0.351802 C\n0.599513 0.276588 0.098853 S\n0.599559 0.776580 0.598846 S\n0.411001 0.234663 0.737259 N\n0.411048 0.734670 0.237244 N\n0.949106 0.249159 0.527200 O\n0.949147 0.749182 0.027185 O\n0.139425 0.728085 0.348713 O\n0.139377 0.228093 0.848722 O\n",
"nsites": 14,
"nelements": 5,
"elements": [
"H",
"C",
"S",
"N",
"O"
],
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"density": 1.9120889657253952,
"density_atomic": 0.07818060853299391,
"volume": 179.07253809736844,
"volume_molar": 7.702857361948681,
"formula_full": "H2 C4 S2 N2 O4",
"formula_reduced": "HC2SNO2",
"formula_anonymous": "ABCD2E2",
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"spacegroup": 1
},
{
"id": "jvasp-29119",
"created_at": "2022-09-04T14:37:08.816857Z",
"updated_at": "2022-09-04T14:37:08.816868Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.345557 0.000008 -0.000791\n-1.672772 2.897318 0.000778\n-0.008131 0.004188 33.624722\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.664906 0.331167 0.024869 Te\n0.665290 0.330733 0.137969 Te\n0.331749 0.664288 0.081351 Mo\n0.333150 0.665979 0.471504 Mo\n0.667038 0.334337 0.282762 W\n0.667993 0.335240 0.667281 W\n0.334914 0.668534 0.717060 Se\n0.666338 0.332961 0.421940 Se\n0.666667 0.332588 0.521073 Se\n0.334508 0.668776 0.617431 Se\n0.333809 0.667393 0.328122 S\n0.333654 0.668017 0.237388 S\n",
"nsites": 12,
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"elements": [
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"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 6.086883623025406,
"density_atomic": 0.03681776131537535,
"volume": 325.92964838926036,
"volume_molar": 16.356618503811944,
"formula_full": "Te2 Mo2 W2 Se4 S2",
"formula_reduced": "TeMoWSe2S",
"formula_anonymous": "ABCDE2",
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"spacegroup": 156
},
{
"id": "jvasp-21448",
"created_at": "2022-09-04T14:37:31.567832Z",
"updated_at": "2022-09-04T14:37:31.567855Z",
"structure_string": "Na12 Mg4 C8 S2 O32\n1.0\n8.522503 -0.000000 4.920470\n2.840835 8.035093 4.920470\n-0.000000 -0.000000 9.840938\nNa Mg C S O\n12 4 8 2 32\ndirect\n0.907484 0.342515 0.342516 Na\n0.092515 0.657484 0.092516 Na\n0.092515 0.092515 0.657485 Na\n0.657484 0.657484 0.092516 Na\n0.657484 0.092515 0.657485 Na\n0.092515 0.657484 0.657485 Na\n0.342515 0.907484 0.907485 Na\n0.907484 0.342515 0.907485 Na\n0.657484 0.092515 0.092516 Na\n0.342515 0.907484 0.342516 Na\n0.342515 0.342515 0.907485 Na\n0.907484 0.907484 0.342516 Na\n0.500000 0.500000 0.500000 Mg\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.718052 0.345843 0.718053 C\n0.345842 0.718052 0.718053 C\n0.718052 0.718052 0.718053 C\n0.281947 0.654157 0.281948 C\n0.281947 0.281947 0.654158 C\n0.654157 0.281947 0.281948 C\n0.281947 0.281947 0.281948 C\n0.718052 0.718052 0.345843 C\n0.874999 0.875000 0.875001 S\n0.125000 0.125000 0.125000 S\n0.309386 0.396917 0.138115 O\n0.936912 0.936912 0.689263 O\n0.063087 0.310737 0.063088 O\n0.063087 0.063087 0.310738 O\n0.936912 0.936912 0.936913 O\n0.689262 0.936912 0.936913 O\n0.936912 0.689262 0.936913 O\n0.310737 0.063087 0.063088 O\n0.063087 0.063087 0.063088 O\n0.603082 0.690613 0.344420 O\n0.344419 0.861885 0.603083 O\n0.861885 0.344419 0.690614 O\n0.690613 0.344419 0.603083 O\n0.690613 0.861885 0.344420 O\n0.861885 0.603082 0.344420 O\n0.344419 0.603082 0.690614 O\n0.603082 0.344419 0.861885 O\n0.861884 0.690613 0.603083 O\n0.690613 0.603082 0.861886 O\n0.396917 0.309386 0.655581 O\n0.655581 0.138115 0.396918 O\n0.138115 0.655581 0.309387 O\n0.309386 0.655581 0.396918 O\n0.309386 0.138115 0.655581 O\n0.138115 0.396917 0.655581 O\n0.655581 0.396917 0.309387 O\n0.396917 0.655581 0.138115 O\n0.655581 0.309386 0.138115 O\n0.344419 0.690613 0.861886 O\n0.138115 0.309386 0.396918 O\n0.603082 0.861885 0.690614 O\n0.396917 0.138115 0.309387 O\n",
"nsites": 58,
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"elements": [
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"Mg",
"C",
"S",
"O"
],
"chemical_system": "C-Mg-Na-O-S",
"density": 2.5756855152407017,
"density_atomic": 0.08606635833648088,
"volume": 673.8986187058828,
"volume_molar": 6.997090241062749,
"formula_full": "Na12 Mg4 C8 S2 O32",
"formula_reduced": "Na6Mg2C4SO16",
"formula_anonymous": "AB2C4D6E16",
"energy_above_hull": 2.529784072413793,
"spacegroup": 203
},
{
"id": "jvasp-29520",
"created_at": "2022-09-04T14:37:08.153611Z",
"updated_at": "2022-09-04T14:37:08.153627Z",
"structure_string": "Na8 Dy4 Mo4 P4 O32\n1.0\n6.575846 0.000000 2.082795\n2.064097 10.071400 4.905283\n0.009843 0.000936 11.391018\nNa Dy Mo P O\n8 4 4 4 32\ndirect\n0.836033 0.205772 0.602326 Na\n0.336032 0.102326 0.705772 Na\n0.355870 0.705772 0.102326 Na\n0.855870 0.602326 0.205772 Na\n0.144130 0.397674 0.794228 Na\n0.644130 0.294228 0.897674 Na\n0.163968 0.794228 0.397674 Na\n0.663968 0.897674 0.294228 Na\n0.750000 0.320430 0.179570 Dy\n0.250000 0.679570 0.820430 Dy\n0.250000 0.179570 0.320430 Dy\n0.750000 0.820430 0.679570 Dy\n0.821193 0.928808 0.928808 Mo\n0.678808 0.571193 0.571193 Mo\n0.178808 0.071192 0.071193 Mo\n0.321193 0.428808 0.428808 Mo\n0.750000 0.567761 0.932239 P\n0.250000 0.432239 0.067761 P\n0.250000 0.932239 0.567761 P\n0.750000 0.067761 0.432239 P\n0.418305 0.860052 0.654406 O\n0.667390 0.893137 0.850847 O\n0.807987 0.423142 0.939300 O\n0.231463 0.602493 0.361789 O\n0.332610 0.106863 0.149153 O\n0.268537 0.138211 0.897507 O\n0.195744 0.897507 0.138210 O\n0.192013 0.576859 0.060700 O\n0.768537 0.397508 0.638211 O\n0.067237 0.360052 0.154406 O\n0.411375 0.606863 0.649153 O\n0.081696 0.845594 0.639948 O\n0.170427 0.076859 0.560701 O\n0.695744 0.638211 0.397507 O\n0.088625 0.850847 0.893137 O\n0.918305 0.154406 0.360052 O\n0.731464 0.861789 0.102493 O\n0.829574 0.923141 0.439299 O\n0.588626 0.393137 0.350847 O\n0.911375 0.149153 0.106863 O\n0.567237 0.654406 0.860052 O\n0.692013 0.560701 0.076859 O\n0.932764 0.639949 0.845594 O\n0.304256 0.361790 0.602493 O\n0.804256 0.102493 0.861790 O\n0.307987 0.439300 0.923141 O\n0.167390 0.350847 0.393137 O\n0.670427 0.060701 0.576859 O\n0.329573 0.939300 0.423141 O\n0.581696 0.139948 0.345594 O\n0.432764 0.345594 0.139948 O\n0.832611 0.649154 0.606863 O\n",
"nsites": 52,
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"elements": [
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],
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"density": 4.081166107267426,
"density_atomic": 0.06894984179410349,
"volume": 754.1714186274896,
"volume_molar": 8.734089307968516,
"formula_full": "Na8 Dy4 Mo4 P4 O32",
"formula_reduced": "Na2DyMoPO8",
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"spacegroup": 73
},
{
"id": "jvasp-42738",
"created_at": "2022-09-04T14:37:29.957805Z",
"updated_at": "2022-09-04T14:37:29.957823Z",
"structure_string": "Li4 Mn3 Fe1 B4 O12\n1.0\n5.221026 -0.010320 0.016211\n-2.410089 5.411433 -0.069452\n-0.092739 -2.219795 8.663414\nLi Mn Fe B O\n4 3 1 4 12\ndirect\n0.584943 0.315628 0.964967 Li\n0.090026 0.320407 0.466431 Li\n0.912867 0.680762 0.535709 Li\n0.413364 0.682193 0.033320 Li\n0.545865 0.236631 0.295160 Mn\n0.042370 0.234676 0.791417 Mn\n0.955269 0.763331 0.206124 Mn\n0.454557 0.766369 0.707113 Fe\n0.053964 0.260180 0.129660 B\n0.448915 0.741354 0.371973 B\n0.552794 0.257985 0.630172 B\n0.944370 0.740782 0.868034 B\n0.282147 0.706899 0.491328 O\n0.623284 0.177076 0.753316 O\n0.726409 0.296544 0.514151 O\n0.816320 0.310403 0.131191 O\n0.316158 0.308592 0.629709 O\n0.127189 0.180495 0.252643 O\n0.777896 0.701574 0.986544 O\n0.222998 0.298339 0.011873 O\n0.862988 0.815696 0.745317 O\n0.684863 0.688959 0.369946 O\n0.186869 0.696583 0.865465 O\n0.373571 0.818522 0.248433 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.2936497213420353,
"density_atomic": 0.0984236442553101,
"volume": 243.8438464820933,
"volume_molar": 6.118591529062486,
"formula_full": "Li4 Mn3 Fe1 B4 O12",
"formula_reduced": "Li4Mn3Fe(BO3)4",
"formula_anonymous": "AB3C4D4E12",
"energy_above_hull": 3.406013314894636,
"spacegroup": 1
},
{
"id": "jvasp-46643",
"created_at": "2022-09-04T14:37:29.703913Z",
"updated_at": "2022-09-04T14:37:29.703938Z",
"structure_string": "Li4 Mn3 V3 Cr2 O16\n1.0\n5.705991 0.019026 -0.044594\n2.836196 4.972569 -0.036857\n0.073896 0.014813 9.392569\nLi Mn V Cr O\n4 3 3 2 16\ndirect\n0.664835 0.670313 0.892613 Li\n0.000409 0.999437 0.993517 Li\n0.997484 0.004924 0.497096 Li\n0.330913 0.338179 0.395187 Li\n0.833755 0.332587 0.212831 Mn\n0.655934 0.177053 0.713261 Mn\n0.166949 0.177043 0.713264 Mn\n0.349572 0.829332 0.214174 V\n0.176367 0.647190 0.712425 V\n0.821192 0.829345 0.214149 V\n0.665662 0.668641 0.490273 Cr\n0.331083 0.337915 0.987960 Cr\n0.169066 0.661992 0.102300 O\n0.663699 0.161285 0.098161 O\n0.338011 0.323916 0.597179 O\n0.038015 0.479889 0.844754 O\n0.482057 0.479917 0.844731 O\n0.830426 0.339098 0.601079 O\n0.519811 0.523324 0.341477 O\n0.515756 0.968593 0.347225 O\n0.335043 0.830749 0.601309 O\n0.997778 0.004342 0.806896 O\n0.000104 -0.000114 0.309812 O\n0.672694 0.654724 0.098016 O\n0.477487 0.044947 0.837154 O\n0.834137 0.830743 0.601324 O\n0.956890 0.523366 0.341484 O\n0.175189 0.161272 0.098193 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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],
"chemical_system": "Cr-Li-Mn-O-V",
"density": 4.403289224290886,
"density_atomic": 0.10525913130225527,
"volume": 266.01017558844393,
"volume_molar": 5.721252574949733,
"formula_full": "Li4 Mn3 V3 Cr2 O16",
"formula_reduced": "Li4Mn3V3Cr2O16",
"formula_anonymous": "A2B3C3D4E16",
"energy_above_hull": 3.4383166115763544,
"spacegroup": 8
},
{
"id": "jvasp-43954",
"created_at": "2022-09-04T14:37:30.054222Z",
"updated_at": "2022-09-04T14:37:30.054246Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.184924 0.001166 0.050898\n-2.582740 4.482678 0.069462\n-0.078738 -0.065244 10.119584\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.685567 0.664483 0.662657 Li\n0.631696 0.650824 0.167990 Li\n0.374215 0.359988 0.416110 Li\n0.322308 0.332168 0.919489 Li\n0.650494 -0.008935 0.884247 Mn\n0.014177 0.341822 0.632457 Mn\n0.296522 -0.031159 0.146995 Fe\n0.039430 0.700955 0.365857 Fe\n0.347884 0.010933 0.621893 B\n-0.010858 0.658208 0.880334 B\n0.972790 0.309422 0.128706 B\n0.700313 0.028436 0.374759 B\n0.232023 0.923527 0.920685 O\n0.964198 0.282544 0.407019 O\n0.713994 0.041894 0.102421 O\n0.947299 0.558582 0.157659 O\n0.447902 0.055123 0.351878 O\n0.714150 0.634281 0.863667 O\n0.681321 0.754261 0.361304 O\n0.377356 0.290640 0.610446 O\n0.248221 0.329298 0.123031 O\n0.587866 0.979318 0.661735 O\n0.024690 0.413704 0.851182 O\n0.077041 0.760305 0.591276 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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"Mn",
"Fe",
"B",
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],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.4198858082506667,
"density_atomic": 0.1020046601740986,
"volume": 235.2833680249265,
"volume_molar": 5.903789836387461,
"formula_full": "Li4 Mn2 Fe2 B4 O12",
"formula_reduced": "Li2MnFe(BO3)2",
"formula_anonymous": "ABC2D2E6",
"energy_above_hull": 3.1267832423371646,
"spacegroup": 1
},
{
"id": "jvasp-28782",
"created_at": "2022-09-04T14:37:30.857175Z",
"updated_at": "2022-09-04T14:37:30.857201Z",
"structure_string": "Te2 Mo3 W1 Se4 S2\n1.0\n3.345811 0.000000 0.000000\n-1.672906 2.897315 0.000599\n0.000000 0.007388 34.477785\nTe Mo W Se S\n2 3 1 4 2\ndirect\n0.333486 0.666974 0.717126 Te\n0.333506 0.667015 0.606820 Te\n0.333126 0.666254 0.091660 Mo\n0.666627 0.333256 0.282653 Mo\n0.666829 0.333659 0.662062 Mo\n0.333417 0.666836 0.466597 W\n0.333096 0.666197 0.330982 Se\n0.666448 0.332898 0.043347 Se\n0.666425 0.332851 0.140036 Se\n0.333529 0.667059 0.234280 Se\n0.666831 0.333663 0.422354 S\n0.666666 0.333332 0.510831 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
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"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.499124624162093,
"density_atomic": 0.03590416149355971,
"volume": 334.2230956195006,
"volume_molar": 16.772821058863098,
"formula_full": "Te2 Mo3 W1 Se4 S2",
"formula_reduced": "Te2Mo3W(Se2S)2",
"formula_anonymous": "AB2C2D3E4",
"energy_above_hull": 3.722818058333334,
"spacegroup": 156
},
{
"id": "jvasp-58011",
"created_at": "2022-09-04T14:37:30.638980Z",
"updated_at": "2022-09-04T14:37:30.639007Z",
"structure_string": "Ba2 Y1 Tl1 Sn2 O7\n1.0\n4.227226 0.000000 0.000000\n0.000000 4.227226 -0.000000\n0.000000 -0.000000 12.906522\nBa Y Tl Sn O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.190141 Ba\n0.500000 0.500000 0.809858 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.369445 Sn\n0.000000 0.000000 0.630555 Sn\n0.000000 0.000000 0.211479 O\n0.000000 0.500000 0.391624 O\n0.500000 0.000000 0.391624 O\n0.500000 0.000000 0.608376 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.608376 O\n0.000000 0.000000 0.788521 O\n",
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"elements": [
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],
"chemical_system": "Ba-O-Sn-Tl-Y",
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"density_atomic": 0.05636677558220342,
"volume": 230.63231603591083,
"volume_molar": 10.683848238254308,
"formula_full": "Ba2 Y1 Tl1 Sn2 O7",
"formula_reduced": "Ba2YTlSn2O7",
"formula_anonymous": "ABC2D2E7",
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"spacegroup": 123
}
]
}