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{
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{
"id": "jvasp-52783",
"created_at": "2022-09-04T14:35:44.945631Z",
"updated_at": "2022-09-04T14:35:44.945653Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n0.000000 7.841846 0.118089\n4.942641 0.000000 0.000000\n0.000000 -1.480853 -8.247660\nLi Mn P O\n4 4 4 16\ndirect\n0.135280 -0.035796 0.541284 Li\n0.648005 0.037027 0.954710 Li\n0.351996 0.537027 0.045290 Li\n0.864721 0.464204 0.458716 Li\n0.486410 0.593731 0.727019 Mn\n0.025392 0.014954 0.178244 Mn\n0.974609 0.514954 0.821756 Mn\n0.513591 0.093731 0.272981 Mn\n0.742249 0.509033 0.099233 P\n0.257752 0.009033 0.900766 P\n0.768752 0.958416 0.620719 P\n0.231249 0.458416 0.379281 P\n0.422946 0.954810 0.034433 O\n0.068365 0.286378 0.395379 O\n0.894386 0.360238 0.038938 O\n0.293355 0.879881 0.742639 O\n0.706645 0.379881 0.257361 O\n0.783813 0.812795 0.126377 O\n0.374905 0.406950 0.528422 O\n0.625096 0.906950 0.471578 O\n0.817487 0.260642 0.645683 O\n0.577055 0.454810 0.965567 O\n0.216188 0.312795 0.873623 O\n0.931635 0.786378 0.604621 O\n0.297251 0.348555 0.226781 O\n0.105615 0.860238 0.961061 O\n0.702750 0.848555 0.773218 O\n0.182514 0.760642 0.354316 O\n",
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{
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"updated_at": "2022-09-04T14:35:42.966739Z",
"structure_string": "Hg4 H4 Cl4 O16\n1.0\n4.726908 -0.000000 0.000000\n-0.000000 7.232356 0.000000\n0.000000 0.000000 11.391839\nHg H Cl O\n4 4 4 16\ndirect\n0.435811 0.000000 0.750000 Hg\n0.564189 0.000000 0.250000 Hg\n0.435811 0.500000 0.750000 Hg\n0.564189 0.500000 0.250000 Hg\n0.455497 0.750000 0.412721 H\n0.455497 0.250000 0.087279 H\n0.544504 0.250000 0.587279 H\n0.544504 0.750000 0.912721 H\n0.002370 0.750000 0.557079 Cl\n0.002370 0.250000 0.942921 Cl\n0.997631 0.250000 0.442921 Cl\n0.997631 0.750000 0.057079 Cl\n0.419978 0.250000 0.658989 O\n0.068930 0.582300 0.128598 O\n0.068930 0.417700 0.371402 O\n0.931070 0.082300 0.871402 O\n0.931070 0.917700 0.628598 O\n0.674055 0.750000 0.049029 O\n0.674055 0.250000 0.450971 O\n0.325945 0.750000 0.549029 O\n0.068930 0.082300 0.371402 O\n0.068930 0.917700 0.128598 O\n0.931070 0.582300 0.628598 O\n0.931070 0.417700 0.871402 O\n0.580022 0.750000 0.341011 O\n0.580022 0.250000 0.158989 O\n0.419978 0.750000 0.841012 O\n0.325945 0.250000 0.950971 O\n",
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{
"id": "jvasp-48187",
"created_at": "2022-09-04T14:35:44.370348Z",
"updated_at": "2022-09-04T14:35:44.370369Z",
"structure_string": "Li2 Co2 Ge2 O8\n1.0\n0.000000 5.104912 0.023753\n5.370714 0.000000 0.000000\n0.000000 -5.117188 -6.597528\nLi Co Ge O\n2 2 2 8\ndirect\n0.503199 0.833555 0.003092 Li\n0.503199 0.166444 0.503093 Li\n0.995808 0.163887 0.999490 Co\n0.995808 0.836112 0.499490 Co\n0.749530 0.671476 0.753379 Ge\n0.749530 0.328523 0.253379 Ge\n0.393047 0.726685 0.742882 O\n0.088909 0.163669 0.470618 O\n0.832651 0.651438 0.263380 O\n0.670749 0.176544 0.037030 O\n0.393047 0.273315 0.242882 O\n0.088909 0.836331 0.970618 O\n0.832651 0.348562 0.763380 O\n0.670749 0.823455 0.537030 O\n",
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"volume": 180.23177002394138,
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{
"id": "jvasp-95206",
"created_at": "2022-09-04T14:35:47.079599Z",
"updated_at": "2022-09-04T14:35:47.079630Z",
"structure_string": "Na6 Li6 S6 O24\n1.0\n7.596430 -0.000000 0.000000\n-3.798215 6.578701 -0.000000\n-0.000000 0.000000 9.884198\nNa Li S O\n6 6 6 24\ndirect\n0.543346 0.516898 0.489201 Na\n0.483102 0.026448 0.489201 Na\n0.973552 0.456655 0.489201 Na\n0.456655 0.973552 0.989201 Na\n0.026448 0.483102 0.989201 Na\n0.516899 0.543345 0.989201 Na\n0.037782 0.792457 0.761372 Li\n0.207543 0.245325 0.761372 Li\n0.754676 0.962218 0.761372 Li\n0.792457 0.037782 0.261372 Li\n0.245325 0.207543 0.261372 Li\n0.962219 0.754675 0.261372 Li\n0.000000 0.000000 0.501852 S\n0.666667 0.333333 0.195416 S\n0.333333 0.666667 0.695416 S\n0.000000 0.000000 0.001852 S\n0.333333 0.666667 0.263357 S\n0.666667 0.333333 0.763357 S\n0.787478 0.886699 0.952042 O\n0.473991 0.312856 0.814721 O\n0.687144 0.161135 0.814721 O\n0.838866 0.526009 0.814721 O\n0.312856 0.473991 0.314721 O\n0.161135 0.687144 0.314721 O\n0.526010 0.838865 0.314721 O\n0.000000 0.000000 0.155139 O\n0.000000 0.000000 0.655139 O\n0.666667 0.333333 0.344876 O\n0.333333 0.666667 0.844876 O\n0.229954 0.775519 0.643216 O\n0.224481 0.454434 0.643216 O\n0.545566 0.770046 0.643216 O\n0.775520 0.229954 0.143216 O\n0.454435 0.224481 0.143216 O\n0.770046 0.545565 0.143216 O\n0.212522 0.099221 0.452042 O\n0.900779 0.113301 0.452042 O\n0.886700 0.787478 0.452042 O\n0.333333 0.666667 0.113706 O\n0.113301 0.900778 0.952042 O\n0.666667 0.333333 0.613706 O\n0.099222 0.212522 0.952042 O\n",
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],
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"density": 2.5413057119645854,
"density_atomic": 0.08502725629984888,
"volume": 493.9592529234023,
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"formula_full": "Na6 Li6 S6 O24",
"formula_reduced": "NaLiSO4",
"formula_anonymous": "ABCD4",
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},
{
"id": "jvasp-88825",
"created_at": "2022-09-04T14:35:44.735847Z",
"updated_at": "2022-09-04T14:35:44.735879Z",
"structure_string": "Rb4 H4 Se4 O16\n1.0\n12.917694 0.000000 0.000000\n0.000000 4.605837 0.000000\n0.000000 0.000000 7.478999\nRb H Se O\n4 4 4 16\ndirect\n0.877846 0.817838 0.452278 Rb\n0.622154 0.182162 0.952278 Rb\n0.377846 0.682163 0.547722 Rb\n0.122154 0.317838 0.047722 Rb\n0.886211 0.272730 0.825492 H\n0.613788 0.727270 0.325492 H\n0.386211 0.227270 0.174508 H\n0.113788 0.772730 0.674508 H\n0.124891 0.226068 0.535870 Se\n0.375109 0.773933 0.035870 Se\n0.624891 0.273932 0.464130 Se\n0.875109 0.726068 0.964130 Se\n0.571354 0.536364 0.318170 O\n0.928645 0.463637 0.818170 O\n0.172508 0.481005 0.672157 O\n0.327492 0.518995 0.172157 O\n0.672508 0.018995 0.327843 O\n0.827492 0.981006 0.827843 O\n0.025945 0.341999 0.416305 O\n0.716389 0.429301 0.583780 O\n0.525944 0.158001 0.583696 O\n0.974055 0.841999 0.083696 O\n0.216389 0.070699 0.416220 O\n0.283611 0.929301 0.916220 O\n0.428646 0.036364 0.181830 O\n0.783611 0.570700 0.083780 O\n0.474055 0.658002 0.916305 O\n0.071354 0.963637 0.681830 O\n",
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{
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"created_at": "2022-09-04T14:35:48.576742Z",
"updated_at": "2022-09-04T14:35:48.576760Z",
"structure_string": "Li3 Al3 Si3 O12\n1.0\n5.281927 0.000000 -0.000000\n-2.640964 4.574283 0.000000\n0.000000 0.000000 11.454413\nLi Al Si O\n3 3 3 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.666667 Li\n0.000000 0.000000 0.333333 Li\n0.500000 0.500000 0.166667 Al\n0.000000 0.500000 0.833333 Al\n0.500000 -0.000000 0.500000 Al\n0.500000 0.500000 0.666667 Si\n0.000000 0.500000 0.333333 Si\n0.500000 -0.000000 0.000000 Si\n0.204870 0.398237 0.744446 O\n0.806632 0.204869 0.411114 O\n0.398238 0.193368 0.077780 O\n0.806632 0.601762 0.255553 O\n0.193369 0.795130 0.411114 O\n0.795131 0.193368 0.922220 O\n0.601763 0.795130 0.588886 O\n0.193368 0.398237 0.255553 O\n0.204870 0.806631 0.922220 O\n0.398238 0.204869 0.588886 O\n0.795131 0.601762 0.744446 O\n0.601763 0.806631 0.077780 O\n",
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],
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"formula_full": "Li3 Al3 Si3 O12",
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{
"id": "jvasp-97001",
"created_at": "2022-09-04T14:36:08.847195Z",
"updated_at": "2022-09-04T14:36:08.847221Z",
"structure_string": "Ca4 Al4 B4 O16\n1.0\n5.799868 0.000000 0.000000\n0.000000 7.286398 -3.956868\n0.000000 -0.001622 8.684237\nCa Al B O\n4 4 4 16\ndirect\n0.011328 0.949924 0.185383 Ca\n0.511329 0.764542 0.814618 Ca\n0.011328 0.050076 0.814618 Ca\n0.511329 0.235459 0.185383 Ca\n0.739408 0.278817 0.587875 Al\n0.739408 0.721184 0.412125 Al\n0.239408 0.690942 0.412125 Al\n0.239408 0.309059 0.587875 Al\n0.474912 0.846754 0.218951 B\n0.974912 0.372197 0.218951 B\n0.974912 0.627803 0.781050 B\n0.474912 0.153247 0.781050 B\n0.779505 0.517483 0.736189 O\n0.942914 0.812250 0.884551 O\n0.493166 0.265102 0.465608 O\n0.442913 0.072302 0.884551 O\n0.993166 0.200507 0.465608 O\n0.279505 0.218706 0.736189 O\n0.442913 0.927699 0.115449 O\n0.993166 0.799494 0.534392 O\n0.692469 0.829326 0.277375 O\n0.692469 0.170674 0.722626 O\n0.192468 0.551952 0.722626 O\n0.192468 0.448049 0.277375 O\n0.279505 0.781294 0.263811 O\n0.779505 0.482517 0.263811 O\n0.493166 0.734899 0.534392 O\n0.942914 0.187751 0.115449 O\n",
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{
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"structure_string": "Sr1 Nd1 Fe1 O4\n1.0\n3.702602 0.112792 -5.881257\n-0.213443 3.698165 -5.881257\n-0.103268 -0.112792 6.948941\nSr Nd Fe O\n1 1 1 4\ndirect\n0.643605 0.643605 0.000000 Sr\n0.357692 0.357692 0.000000 Nd\n0.000552 0.000552 0.000000 Fe\n0.833398 0.833398 0.000000 O\n0.177025 0.177025 0.000000 O\n0.993864 0.493865 0.499999 O\n0.493865 0.993865 0.500001 O\n",
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{
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"created_at": "2022-09-04T14:36:06.259832Z",
"updated_at": "2022-09-04T14:36:06.259857Z",
"structure_string": "Rb4 As4 O4 F16\n1.0\n5.118723 0.000000 -0.166741\n0.000000 5.949780 0.000000\n0.041295 0.000000 14.073069\nRb As O F\n4 4 4 16\ndirect\n0.486087 0.627994 0.153192 Rb\n0.513913 0.372006 0.846808 Rb\n0.986087 0.872006 0.653192 Rb\n0.013913 0.127994 0.346808 Rb\n0.073733 0.117948 0.078732 As\n0.426267 0.617948 0.421268 As\n0.926267 0.882052 0.921268 As\n0.573733 0.382052 0.578733 As\n0.709661 0.600301 0.502478 O\n0.790339 0.100301 0.997522 O\n0.290339 0.399699 0.497522 O\n0.209661 0.899699 0.002478 O\n0.554278 0.409956 0.339568 F\n0.723953 0.155141 0.515876 F\n0.776047 0.655141 0.984124 F\n0.276047 0.844859 0.484124 F\n0.429163 0.172191 0.652366 F\n0.945721 0.909956 0.160432 F\n0.070838 0.672191 0.847634 F\n0.929163 0.327809 0.152366 F\n0.857929 0.381125 0.657203 F\n0.642071 0.881125 0.842797 F\n0.223953 0.344859 0.015876 F\n0.357929 0.118875 0.157203 F\n0.445722 0.590044 0.660432 F\n0.054279 0.090044 0.839568 F\n0.570837 0.827809 0.347634 F\n0.142071 0.618875 0.342797 F\n",
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{
"id": "jvasp-47969",
"created_at": "2022-09-04T14:36:03.180843Z",
"updated_at": "2022-09-04T14:36:03.180870Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n5.401992 0.000000 0.000000\n0.000000 6.109038 0.000000\n0.000000 0.000000 8.177987\nLi Ni P O\n4 4 4 16\ndirect\n0.222954 0.249947 0.579044 Li\n0.722953 0.250053 0.079044 Li\n0.222954 0.749948 0.920956 Li\n0.722953 0.750053 0.420956 Li\n0.723013 -0.000008 0.750008 Ni\n0.223014 0.500008 0.250008 Ni\n0.723013 0.499993 0.749993 Ni\n0.223014 0.000008 0.249993 Ni\n0.223006 0.749972 0.600654 P\n0.723006 0.750029 0.100654 P\n0.223006 0.249971 0.899346 P\n0.723006 0.250029 0.399346 P\n0.453563 0.749990 0.720362 O\n0.223022 0.542426 0.496364 O\n0.723022 0.957575 0.996365 O\n0.953563 0.750010 0.220362 O\n0.492465 0.750022 0.220381 O\n0.722974 0.542505 -0.003659 O\n0.222975 0.457495 0.003659 O\n0.492465 0.250022 0.279619 O\n0.453563 0.249990 0.779638 O\n0.223022 0.042426 0.003636 O\n0.723022 0.457574 0.503636 O\n0.953563 0.250010 0.279638 O\n0.992465 0.749979 0.720381 O\n0.722974 0.042505 0.503659 O\n0.992465 0.249979 0.779620 O\n0.222975 0.957495 0.496341 O\n",
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"formula_full": "Li4 Ni4 P4 O16",
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{
"id": "jvasp-96080",
"created_at": "2022-09-04T14:36:09.587553Z",
"updated_at": "2022-09-04T14:36:09.587579Z",
"structure_string": "Mn2 V2 Cu2 O8\n1.0\n5.237649 0.048967 0.000000\n-2.033740 4.826931 -0.000000\n-0.000000 0.000000 6.352399\nMn V Cu O\n2 2 2 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.358099 0.641901 0.750000 V\n0.641902 0.358099 0.250000 V\n0.668963 0.331037 0.750000 Cu\n0.331037 0.668963 0.250000 Cu\n0.239838 0.760162 0.971082 O\n0.760163 0.239838 0.471082 O\n0.760163 0.239838 0.028918 O\n0.239838 0.760162 0.528918 O\n0.227943 0.270872 0.750000 O\n0.772057 0.729128 0.250000 O\n0.729128 0.772057 0.750000 O\n0.270872 0.227943 0.250000 O\n",
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"O"
],
"chemical_system": "Cu-Mn-O-V",
"density": 4.808065904565183,
"density_atomic": 0.08683112709092367,
"volume": 161.2325034700995,
"volume_molar": 6.935463078458054,
"formula_full": "Mn2 V2 Cu2 O8",
"formula_reduced": "MnVCuO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.642869413054187,
"spacegroup": 63
},
{
"id": "jvasp-43334",
"created_at": "2022-09-04T14:36:08.693925Z",
"updated_at": "2022-09-04T14:36:08.693954Z",
"structure_string": "Li2 Ni2 P2 O8\n1.0\n4.898679 0.000001 -0.000000\n0.000001 -2.828255 7.678975\n2.449341 -4.242380 -0.000000\nLi Ni P O\n2 2 2 8\ndirect\n0.437571 0.312713 0.124857 Li\n0.137938 0.413813 0.724124 Li\n0.013619 0.040856 0.972763 Ni\n0.561885 0.685657 0.876228 Ni\n0.865940 0.597818 0.268121 P\n0.709564 0.128690 0.580874 P\n0.158852 0.531767 0.027395 O\n0.016343 0.194741 0.567002 O\n0.559163 0.531767 0.281985 O\n0.416654 0.194741 0.821602 O\n0.761744 0.194741 0.221912 O\n0.932550 0.797648 0.134901 O\n0.642954 0.928862 0.714091 O\n0.813753 0.531767 0.627084 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.3423225712414797,
"density_atomic": 0.08772758661926447,
"volume": 159.5849212262005,
"volume_molar": 6.864591848554937,
"formula_full": "Li2 Ni2 P2 O8",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.070958842857143,
"spacegroup": 148
}
]
}