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{
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{
"id": "jvasp-36725",
"created_at": "2022-09-04T14:38:06.430017Z",
"updated_at": "2022-09-04T14:38:06.430045Z",
"structure_string": "K2 Ca2 Si2 H2 O8\n1.0\n0.000000 5.581167 0.014934\n7.470569 0.000000 0.000000\n0.000000 -2.703286 -4.941661\nK Ca Si H O\n2 2 2 2 8\ndirect\n0.356836 0.765507 0.721274 K\n0.643164 0.265507 0.278727 K\n0.995009 0.513349 0.006024 Ca\n0.004991 0.013349 0.993977 Ca\n0.679058 0.755268 0.372354 Si\n0.320942 0.255268 0.627647 Si\n0.963881 0.998239 0.464548 H\n0.036119 0.498239 0.535453 H\n0.344797 0.764360 0.212898 O\n0.655203 0.264360 0.787103 O\n0.812503 0.759739 0.703952 O\n0.187497 0.259739 0.296049 O\n0.804612 0.588168 0.277045 O\n0.195388 0.088168 0.722956 O\n0.810843 0.938370 0.291403 O\n0.189157 0.438370 0.708598 O\n",
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"formula_full": "K2 Ca2 Si2 H2 O8",
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{
"id": "jvasp-34639",
"created_at": "2022-09-04T14:36:46.879128Z",
"updated_at": "2022-09-04T14:36:46.879152Z",
"structure_string": "Ca2 Bi2 C2 O8 F2\n1.0\n3.449565 0.000000 0.000000\n0.000000 4.539477 0.000000\n0.000000 0.000000 13.196274\nCa Bi C O F\n2 2 2 8 2\ndirect\n0.500001 0.500000 0.594088 Ca\n0.000000 0.000000 0.405911 Ca\n0.000000 0.000000 0.098188 Bi\n0.500001 0.500000 0.901812 Bi\n0.000000 0.000000 0.737609 C\n0.500001 0.500000 0.262391 C\n0.500001 0.744720 0.309154 O\n0.000000 0.755281 0.690846 O\n0.000000 0.000000 0.837814 O\n0.500001 0.500000 0.162186 O\n0.500001 0.255280 0.309154 O\n0.000000 0.244720 0.690846 O\n0.500001 0.000000 0.993474 O\n0.000000 0.500000 0.006525 O\n0.500001 0.000000 0.521465 F\n0.000000 0.500000 0.478535 F\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Bi-C-Ca-F-O",
"density": 5.529657627361574,
"density_atomic": 0.07742808273986429,
"volume": 206.64337064570384,
"volume_molar": 7.777721657183004,
"formula_full": "Ca2 Bi2 C2 O8 F2",
"formula_reduced": "CaBiCO4F",
"formula_anonymous": "ABCDE4",
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"spacegroup": 59
},
{
"id": "jvasp-58408",
"created_at": "2022-09-04T14:37:37.888399Z",
"updated_at": "2022-09-04T14:37:37.888423Z",
"structure_string": "Na2 Al2 P2 O8 F2\n1.0\n5.067300 -0.013886 -1.388030\n-1.711965 4.769371 -1.388030\n0.001402 0.001986 6.934571\nNa Al P O F\n2 2 2 8 2\ndirect\n0.332050 0.667952 0.750000 Na\n0.667951 0.332049 0.250000 Na\n-0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.682807 0.317193 0.750000 P\n0.317194 0.682807 0.250000 P\n0.304828 0.885769 0.122304 O\n0.114231 0.695173 0.377696 O\n0.238581 0.378923 0.096933 O\n0.621077 0.761419 0.403067 O\n0.761419 0.621077 0.903067 O\n0.378923 0.238581 0.596933 O\n0.695173 0.114231 0.877696 O\n0.885769 0.304827 0.622304 O\n0.929458 0.070541 0.250000 F\n0.070542 0.929459 0.750000 F\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Al-F-Na-O-P",
"density": 3.2513545350538253,
"density_atomic": 0.09554708559444527,
"volume": 167.45670368129132,
"volume_molar": 6.302799004839666,
"formula_full": "Na2 Al2 P2 O8 F2",
"formula_reduced": "NaAlPO4F",
"formula_anonymous": "ABCDE4",
"energy_above_hull": 1.5991476978125,
"spacegroup": 15
},
{
"id": "jvasp-12682",
"created_at": "2022-09-04T14:37:11.005611Z",
"updated_at": "2022-09-04T14:37:11.005642Z",
"structure_string": "Li2 Ti2 P2 O8 F2\n1.0\n5.195155 -0.010697 -0.004141\n-0.740733 5.348901 -0.008787\n-2.371341 -2.427678 6.554340\nLi Ti P O F\n2 2 2 8 2\ndirect\n0.261350 0.613264 0.182736 Li\n0.738649 0.386735 0.817264 Li\n0.000000 0.000000 0.000000 Ti\n0.000000 -0.000000 0.500000 Ti\n0.319811 0.633668 0.765733 P\n0.680189 0.366331 0.234266 P\n0.370767 0.237941 0.082398 O\n0.681503 0.660515 0.335349 O\n0.318497 0.339484 0.664650 O\n0.763140 0.225592 0.389510 O\n0.629232 0.762057 0.917601 O\n0.236860 0.774406 0.610489 O\n0.874010 0.348287 0.109586 O\n0.125989 0.651712 0.890414 O\n0.139500 0.928516 0.267785 F\n0.860499 0.071483 0.732215 F\n",
"nsites": 16,
"nelements": 5,
"elements": [
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"F"
],
"chemical_system": "F-Li-O-P-Ti",
"density": 3.0813017935140974,
"density_atomic": 0.08795487063835074,
"volume": 181.91147214334666,
"volume_molar": 6.846853069412828,
"formula_full": "Li2 Ti2 P2 O8 F2",
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"spacegroup": 2
},
{
"id": "jvasp-36727",
"created_at": "2022-09-04T14:38:05.201616Z",
"updated_at": "2022-09-04T14:38:05.201643Z",
"structure_string": "Rb2 Ba2 Si2 H2 O8\n1.0\n0.000000 5.940888 -0.024179\n8.175521 0.000000 0.000000\n0.000000 -2.849092 -5.297386\nRb Ba Si H O\n2 2 2 2 8\ndirect\n0.365541 0.229258 0.711683 Rb\n0.634461 0.729258 0.288318 Rb\n0.013470 0.484411 0.004912 Ba\n0.986531 0.984411 0.995089 Ba\n0.694809 0.245929 0.377653 Si\n0.305192 0.745928 0.622348 Si\n0.513292 0.009448 0.454748 H\n0.486709 0.509447 0.545253 H\n0.844463 0.241203 0.208919 O\n0.155538 0.741203 0.791082 O\n0.885914 0.236256 0.681703 O\n0.114088 0.736255 0.318298 O\n0.493011 0.399365 0.309684 O\n0.506990 0.899365 0.690317 O\n0.507795 0.071132 0.305247 O\n0.492206 0.571132 0.694754 O\n",
"nsites": 16,
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"elements": [
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"Ba",
"Si",
"H",
"O"
],
"chemical_system": "Ba-H-O-Rb-Si",
"density": 4.068471027484291,
"density_atomic": 0.06205002468982901,
"volume": 257.85646468280385,
"volume_molar": 9.705299538723835,
"formula_full": "Rb2 Ba2 Si2 H2 O8",
"formula_reduced": "RbBaSiHO4",
"formula_anonymous": "ABCDE4",
"energy_above_hull": 1.7496623212499998,
"spacegroup": 4
},
{
"id": "jvasp-36735",
"created_at": "2022-09-04T14:38:00.297274Z",
"updated_at": "2022-09-04T14:38:00.297284Z",
"structure_string": "Rb2 Sr2 Si2 H2 O8\n1.0\n0.000000 5.813139 -0.039090\n7.840167 0.000000 0.000000\n0.000000 -2.868135 -5.106850\nRb Sr Si H O\n2 2 2 2 8\ndirect\n0.359128 0.231445 0.718891 Rb\n0.640871 0.731445 0.281109 Rb\n0.010241 0.486746 0.006376 Sr\n0.989759 0.986746 0.993624 Sr\n0.687779 0.245461 0.374870 Si\n0.312220 0.745461 0.625130 Si\n0.507023 0.004609 0.461548 H\n0.492977 0.504609 0.538452 H\n0.853380 0.237713 0.214855 O\n0.146619 0.737713 0.785145 O\n0.876210 0.240896 0.692914 O\n0.123790 0.740896 0.307087 O\n0.474601 0.403032 0.286840 O\n0.525399 0.903032 0.713160 O\n0.489675 0.067100 0.299940 O\n0.510324 0.567100 0.700060 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
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"Sr",
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],
"chemical_system": "H-O-Rb-Si-Sr",
"density": 3.7837848092523254,
"density_atomic": 0.06848473675741251,
"volume": 233.62869973020995,
"volume_molar": 8.793405720944364,
"formula_full": "Rb2 Sr2 Si2 H2 O8",
"formula_reduced": "RbSrSiHO4",
"formula_anonymous": "ABCDE4",
"energy_above_hull": 1.6986036137499998,
"spacegroup": 4
},
{
"id": "jvasp-58258",
"created_at": "2022-09-04T14:38:03.760695Z",
"updated_at": "2022-09-04T14:38:03.760705Z",
"structure_string": "Na2 Y2 P2 O8 F2\n1.0\n5.537027 -0.002375 1.246109\n1.170458 5.411905 1.246109\n-0.001529 -0.001234 6.503067\nNa Y P O F\n2 2 2 8 2\ndirect\n0.704879 0.295122 0.500000 Na\n0.295121 0.704879 0.500000 Na\n0.282704 0.282704 0.117836 Y\n0.717296 0.717297 0.882165 Y\n0.153292 0.153292 0.723558 P\n0.846709 0.846708 0.276442 P\n0.018635 0.018635 0.274305 O\n0.981366 0.981366 0.725696 O\n0.258614 0.258615 0.491762 O\n0.741386 0.741386 0.508239 O\n0.369036 0.016862 0.846235 O\n0.630964 0.983138 0.153765 O\n0.983139 0.630964 0.153765 O\n0.016861 0.369037 0.846236 O\n0.480301 0.480301 0.808893 F\n0.519700 0.519699 0.191108 F\n",
"nsites": 16,
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"elements": [
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"Y",
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"F"
],
"chemical_system": "F-Na-O-P-Y",
"density": 3.848624150342518,
"density_atomic": 0.08209122058102634,
"volume": 194.9051297660698,
"volume_molar": 7.335913289358364,
"formula_full": "Na2 Y2 P2 O8 F2",
"formula_reduced": "NaYPO4F",
"formula_anonymous": "ABCDE4",
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"spacegroup": 12
},
{
"id": "jvasp-12712",
"created_at": "2022-09-04T14:38:14.749412Z",
"updated_at": "2022-09-04T14:38:14.749437Z",
"structure_string": "Li2 V2 P2 O8 F2\n1.0\n5.174304 -0.020492 0.001662\n-0.740951 5.278286 0.009173\n-2.347359 -2.449414 6.431068\nLi V P O F\n2 2 2 8 2\ndirect\n0.264712 0.616831 0.190076 Li\n0.735287 0.383170 0.809923 Li\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.320211 0.637742 0.763354 P\n0.679788 0.362260 0.236645 P\n0.313048 0.336805 0.659621 O\n0.686951 0.663197 0.340378 O\n0.370092 0.239610 0.078941 O\n0.754333 0.221741 0.395774 O\n0.629907 0.760392 0.921059 O\n0.245666 0.778261 0.604225 O\n0.120160 0.657367 0.886084 O\n0.879839 0.342635 0.113915 O\n0.134635 0.932841 0.266265 F\n0.865364 0.067161 0.733734 F\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "F-Li-O-P-V",
"density": 3.248635003140319,
"density_atomic": 0.09107235101389798,
"volume": 175.68449504019438,
"volume_molar": 6.612479740509828,
"formula_full": "Li2 V2 P2 O8 F2",
"formula_reduced": "LiVPO4F",
"formula_anonymous": "ABCDE4",
"energy_above_hull": 2.2312254978125,
"spacegroup": 2
},
{
"id": "jvasp-36728",
"created_at": "2022-09-04T14:37:59.817276Z",
"updated_at": "2022-09-04T14:37:59.817306Z",
"structure_string": "K2 Ba2 Si2 H2 O8\n1.0\n0.000000 5.850586 -0.003286\n8.093323 0.000000 0.000000\n0.000000 -2.888664 -5.259471\nK Ba Si H O\n2 2 2 2 8\ndirect\n0.372847 0.228962 0.701388 K\n0.627154 0.728961 0.298612 K\n0.016721 0.482768 -0.000126 Ba\n0.983281 0.982768 0.000127 Ba\n0.705056 0.246099 0.378065 Si\n0.294946 0.746099 0.621936 Si\n0.511395 0.009401 0.449690 H\n0.488607 0.509401 0.550310 H\n0.839000 0.245172 0.194283 O\n0.161002 0.745172 0.805717 O\n0.914965 0.229507 0.681296 O\n0.085037 0.729507 0.318704 O\n0.508712 0.404323 0.329673 O\n0.491290 0.904322 0.670327 O\n0.513171 0.070766 0.301185 O\n0.486831 0.570766 0.698815 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.5930390609564267,
"density_atomic": 0.06422701343817709,
"volume": 249.11636309231625,
"volume_molar": 9.376336276007484,
"formula_full": "K2 Ba2 Si2 H2 O8",
"formula_reduced": "KBaSiHO4",
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"spacegroup": 4
},
{
"id": "jvasp-120485",
"created_at": "2022-09-04T14:38:50.959599Z",
"updated_at": "2022-09-04T14:38:50.959623Z",
"structure_string": "Ca2 Mg2 P2 O8 F2\n1.0\n5.328606 -0.026101 1.242889\n-1.883318 4.984760 1.242889\n0.011472 0.016511 6.929326\nCa Mg P O F\n2 2 2 8 2\ndirect\n0.662468 0.337532 0.750001 Ca\n0.337532 0.662468 0.250000 Ca\n-0.000000 -0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.320739 0.679260 0.750001 P\n0.679261 0.320740 0.250000 P\n0.598442 0.742683 0.588233 O\n0.401558 0.257317 0.411768 O\n0.257317 0.401558 0.911768 O\n0.742683 0.598442 0.088232 O\n0.328827 0.890163 0.868828 O\n0.671173 0.109837 0.131173 O\n0.109836 0.671173 0.631174 O\n0.890164 0.328827 0.368827 O\n0.915552 0.084449 0.750000 F\n0.084448 0.915551 0.250000 F\n",
"nsites": 16,
"nelements": 5,
"elements": [
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"Mg",
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],
"chemical_system": "Ca-F-Mg-O-P",
"density": 3.2280007179645334,
"density_atomic": 0.08719561900543539,
"volume": 183.49545748396636,
"volume_molar": 6.9064717111815055,
"formula_full": "Ca2 Mg2 P2 O8 F2",
"formula_reduced": "CaMgPO4F",
"formula_anonymous": "ABCDE4",
"energy_above_hull": 1.2303136565625,
"spacegroup": 15
},
{
"id": "jvasp-58340",
"created_at": "2022-09-04T14:37:43.208964Z",
"updated_at": "2022-09-04T14:37:43.208988Z",
"structure_string": "Ca2 Al2 Si2 O8 F2\n1.0\n5.203050 -0.005058 -1.359396\n-1.866489 4.856744 -1.359396\n-0.004400 -0.006398 6.976330\nCa Al Si O F\n2 2 2 8 2\ndirect\n0.835776 0.164223 0.249999 Ca\n0.164224 0.835775 0.749999 Ca\n0.500000 0.499999 0.499999 Al\n0.500000 0.499999 -0.000001 Al\n0.185402 0.814596 0.249999 Si\n0.814597 0.185402 0.749999 Si\n0.393380 0.804077 0.111218 O\n0.195922 0.606619 0.388781 O\n0.606619 0.195921 0.888781 O\n0.804078 0.393380 0.611218 O\n0.869206 0.739332 0.091362 O\n0.130794 0.260666 0.908636 O\n0.260667 0.130794 0.408636 O\n0.739332 0.869205 0.591362 O\n0.568453 0.431546 0.249999 F\n0.431546 0.568453 0.749999 F\n",
"nsites": 16,
"nelements": 5,
"elements": [
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],
"chemical_system": "Al-Ca-F-O-Si",
"density": 3.358910151698359,
"density_atomic": 0.09083961578453408,
"volume": 176.1346067111403,
"volume_molar": 6.629421214510797,
"formula_full": "Ca2 Al2 Si2 O8 F2",
"formula_reduced": "CaAlSiO4F",
"formula_anonymous": "ABCDE4",
"energy_above_hull": 1.5975445128124997,
"spacegroup": 15
},
{
"id": "jvasp-12687",
"created_at": "2022-09-04T14:37:56.771674Z",
"updated_at": "2022-09-04T14:37:56.771693Z",
"structure_string": "Li2 Cr2 P2 O8 F2\n1.0\n5.133056 -0.015572 -0.003959\n-0.761002 5.239473 0.001751\n-2.262875 -2.437561 6.332492\nLi Cr P O F\n2 2 2 8 2\ndirect\n0.269199 0.618530 0.195925 Li\n0.730801 0.381470 0.804074 Li\n0.000000 0.000000 0.000000 Cr\n-0.000001 -0.000000 0.500000 Cr\n0.320611 0.641605 0.761541 P\n0.679389 0.358395 0.238459 P\n0.312813 0.337440 0.658610 O\n0.687187 0.662559 0.341389 O\n0.370704 0.236501 0.073393 O\n0.748457 0.217506 0.400215 O\n0.629296 0.763498 0.926606 O\n0.251543 0.782493 0.599784 O\n0.111137 0.660397 0.881569 O\n0.888862 0.339603 0.118431 O\n0.132340 0.938006 0.265902 F\n0.867660 0.061993 0.734098 F\n",
"nsites": 16,
"nelements": 5,
"elements": [
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],
"chemical_system": "Cr-F-Li-O-P",
"density": 3.373858897514489,
"density_atomic": 0.09400599874958386,
"volume": 170.2019042701871,
"volume_molar": 6.4061239070944485,
"formula_full": "Li2 Cr2 P2 O8 F2",
"formula_reduced": "LiCrPO4F",
"formula_anonymous": "ABCDE4",
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"spacegroup": 2
}
]
}