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{
"id": "jvasp-44917",
"created_at": "2022-09-04T14:38:07.928839Z",
"updated_at": "2022-09-04T14:38:07.928856Z",
"structure_string": "Li4 Ti2 Ni4 O10\n1.0\n4.360422 -2.548406 0.008766\n1.488072 -0.848502 4.790685\n-1.503145 -7.575719 0.032272\nLi Ti Ni O\n4 2 4 10\ndirect\n0.199513 0.999984 0.600975 Li\n0.301003 0.500004 0.397997 Li\n0.800652 0.000003 0.398688 Li\n0.495684 0.500008 0.008620 Li\n0.394885 -0.000001 0.210238 Ti\n0.696222 0.499990 0.607577 Ti\n0.604960 0.000005 0.790071 Ni\n0.897710 0.500002 0.204578 Ni\n0.102565 0.500002 0.794858 Ni\n0.000356 1.000000 0.999286 Ni\n0.936514 0.735854 0.601365 O\n0.053711 0.249287 0.398943 O\n0.361258 0.743681 0.789940 O\n0.462119 0.264150 0.601364 O\n0.161900 0.766381 0.197529 O\n0.249283 0.243363 0.005788 O\n0.848809 0.256310 0.789937 O\n0.640566 0.233630 0.197528 O\n0.547344 0.750720 0.398941 O\n0.744925 0.756639 0.005788 O\n",
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{
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"structure_string": "Rb1 Na2 As1 F6\n1.0\n5.660146 -0.000000 3.267887\n1.886715 5.336437 3.267887\n-0.000000 -0.000000 6.535774\nRb Na As F\n1 2 1 6\ndirect\n0.500001 0.500000 0.500000 Rb\n0.750001 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 As\n0.777987 0.222014 0.222014 F\n0.222014 0.222014 0.777986 F\n0.222015 0.777987 0.777986 F\n0.222015 0.777987 0.222014 F\n0.777987 0.222014 0.777986 F\n0.777987 0.777987 0.222014 F\n",
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"density_atomic": 0.050655190538478584,
"volume": 197.4131356273119,
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"formula_full": "Rb1 Na2 As1 F6",
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{
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"updated_at": "2022-09-04T14:38:07.506792Z",
"structure_string": "Mg2 Mo2 H4 O10\n1.0\n5.667948 0.009181 -0.026057\n-1.640674 5.612098 -0.005940\n-0.595630 -1.504828 6.727520\nMg Mo H O\n2 2 4 10\ndirect\n0.640799 0.708007 0.194465 Mg\n0.359202 0.291992 0.805535 Mg\n0.745062 0.879049 0.748405 Mo\n0.254939 0.120951 0.251595 Mo\n0.079249 0.597806 0.192478 H\n0.920752 0.402194 0.807521 H\n0.873208 0.351774 0.202004 H\n0.126793 0.648226 0.797996 H\n0.077603 0.967405 0.790143 O\n0.922398 0.032594 0.209857 O\n0.637999 0.767656 0.494474 O\n0.362002 0.232343 0.505526 O\n0.379097 0.359951 0.122809 O\n0.354226 0.862266 0.169724 O\n0.620904 0.640049 0.877190 O\n0.090178 0.469749 0.777870 O\n0.645775 0.137734 0.830276 O\n0.909823 0.530250 0.222130 O\n",
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{
"id": "jvasp-46787",
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"updated_at": "2022-09-04T14:38:07.518773Z",
"structure_string": "Li4 Si4 Ni4 O14\n1.0\n5.015066 0.000000 0.000000\n-2.507533 4.112912 0.000000\n0.000000 0.000000 13.057951\nLi Si Ni O\n4 4 4 14\ndirect\n0.341689 0.594450 0.583241 Li\n0.341689 0.594450 0.916759 Li\n0.747239 0.405549 0.416759 Li\n0.747239 0.405549 0.083241 Li\n0.398683 0.702607 0.363633 Si\n0.398683 0.702607 0.136367 Si\n0.696076 0.297393 0.636367 Si\n0.696076 0.297393 0.863632 Si\n0.014176 0.996356 0.750000 Ni\n0.017819 0.003643 0.250000 Ni\n0.040040 0.000000 0.000000 Ni\n0.040040 0.000000 0.500000 Ni\n0.327909 0.193188 0.864917 O\n0.752618 0.027729 0.130255 O\n0.752618 0.027729 0.369745 O\n0.848825 0.487234 0.750000 O\n0.327909 0.193188 0.635083 O\n0.367973 0.446906 0.449333 O\n0.134721 0.806812 0.135083 O\n0.724889 0.972271 0.630255 O\n0.724889 0.972271 0.869745 O\n0.361590 0.512765 0.250000 O\n0.134721 0.806812 0.364917 O\n0.921069 0.553094 0.949333 O\n0.367973 0.446906 0.050667 O\n0.921069 0.553094 0.550667 O\n",
"nsites": 26,
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"formula_full": "Li4 Si4 Ni4 O14",
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{
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"created_at": "2022-09-04T14:38:07.861292Z",
"updated_at": "2022-09-04T14:38:07.861304Z",
"structure_string": "Li2 V3 Co1 O8\n1.0\n-2.894101 1.670910 4.726046\n0.000000 3.341820 -4.726046\n-2.906032 -1.677799 -4.730917\nLi V Co O\n2 3 1 8\ndirect\n0.874821 0.125179 0.624462 Li\n0.125178 0.874821 0.375538 Li\n0.500000 0.500000 -0.000000 V\n0.500000 -0.000000 -0.000000 V\n-0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 Co\n0.738630 0.715692 0.761570 O\n0.738631 0.261369 0.761570 O\n0.259706 0.740293 0.779120 O\n0.284308 0.261369 0.761570 O\n0.715692 0.738631 0.238430 O\n0.740293 0.259707 0.220880 O\n0.261369 0.738631 0.238430 O\n0.261369 0.284308 0.238430 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.269210020962283,
"density_atomic": 0.1017820856303534,
"volume": 137.5487632552985,
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"formula_full": "Li2 V3 Co1 O8",
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"formula_anonymous": "AB2C3D8",
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{
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"created_at": "2022-09-04T14:38:18.812722Z",
"updated_at": "2022-09-04T14:38:18.812745Z",
"structure_string": "Na2 Y6 Si2 S14\n1.0\n4.966997 -8.603091 0.000000\n4.966997 8.603091 -0.000000\n0.000000 0.000000 5.734027\nNa Y Si S\n2 6 2 14\ndirect\n0.000000 0.000000 0.965141 Na\n0.000000 0.000000 0.465140 Na\n0.362176 0.231227 0.245848 Y\n0.231227 0.869051 0.745849 Y\n0.869051 0.637824 0.245848 Y\n0.768773 0.130949 0.245848 Y\n0.130949 0.362176 0.745849 Y\n0.637824 0.768773 0.745849 Y\n0.333333 0.666667 0.331361 Si\n0.666667 0.333333 0.831361 Si\n0.477795 0.893075 0.483122 S\n0.893075 0.415281 0.983122 S\n0.584719 0.477795 0.983122 S\n0.522206 0.106926 0.983122 S\n0.333333 0.666667 0.961629 S\n0.666667 0.333333 0.461629 S\n0.834541 0.096879 0.712521 S\n0.106926 0.584719 0.483122 S\n0.737663 0.834542 0.212521 S\n0.096879 0.262338 0.212521 S\n0.415281 0.522206 0.483122 S\n0.262338 0.165459 0.712521 S\n0.903121 0.737663 0.712521 S\n0.165459 0.903121 0.212521 S\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.6748427808212503,
"density_atomic": 0.048974848143805774,
"volume": 490.0474612913213,
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"formula_full": "Na2 Y6 Si2 S14",
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},
{
"id": "jvasp-44655",
"created_at": "2022-09-04T14:38:07.565931Z",
"updated_at": "2022-09-04T14:38:07.565958Z",
"structure_string": "Mn1 Fe3 P4 O16\n1.0\n0.000000 4.811175 -0.000588\n5.842601 0.000000 0.000000\n0.000000 -0.070913 -9.828547\nMn Fe P O\n1 3 4 16\ndirect\n0.073299 0.000000 0.720829 Mn\n0.441398 0.000000 0.225996 Fe\n0.561891 0.500000 0.775816 Fe\n0.941813 0.500000 0.274965 Fe\n0.106893 0.500000 0.591828 P\n0.386558 0.500000 0.091496 P\n0.610990 0.000000 0.904419 P\n0.893619 0.000000 0.410419 P\n0.743419 0.793906 0.338736 O\n0.795719 0.500000 0.617658 O\n0.698968 0.500000 0.120896 O\n0.757644 0.207173 0.833356 O\n0.757644 0.792827 0.833356 O\n0.653854 0.000000 0.058505 O\n0.333236 0.500000 0.938448 O\n0.205208 0.000000 0.382981 O\n0.240189 0.293361 0.164596 O\n0.294277 0.000000 0.876678 O\n0.743419 0.206094 0.338736 O\n0.256072 0.706841 0.665576 O\n0.256072 0.293159 0.665576 O\n0.165769 0.500000 0.439554 O\n0.240189 0.706639 0.164596 O\n0.841858 0.000000 0.564987 O\n",
"nsites": 24,
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],
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"volume": 276.2784968781892,
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"formula_full": "Mn1 Fe3 P4 O16",
"formula_reduced": "MnFe3(PO4)4",
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{
"id": "jvasp-45891",
"created_at": "2022-09-04T14:38:07.882152Z",
"updated_at": "2022-09-04T14:38:07.882177Z",
"structure_string": "Li3 Fe2 Si2 O8\n1.0\n5.003691 0.012395 0.013947\n-0.047986 5.313935 -0.003771\n0.007367 -0.064235 6.377099\nLi Fe Si O\n3 2 2 8\ndirect\n0.501893 0.176681 0.002317 Li\n0.005479 0.821332 0.501477 Li\n0.998777 0.342552 0.754176 Li\n0.005985 0.829645 0.017207 Fe\n0.501497 0.167351 0.500351 Fe\n0.009980 0.325715 0.252745 Si\n0.503419 0.678181 0.754769 Si\n0.894396 0.185685 0.035140 O\n0.333787 0.279253 0.253255 O\n0.934405 0.624263 0.254129 O\n0.891549 0.188932 0.469407 O\n0.394199 0.827575 0.547872 O\n0.836149 0.684905 0.761863 O\n0.400654 0.379838 0.746472 O\n0.385758 0.827647 0.961501 O\n",
"nsites": 15,
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"density_atomic": 0.08846185835401979,
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"volume_molar": 6.807612763344519,
"formula_full": "Li3 Fe2 Si2 O8",
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"spacegroup": 1
},
{
"id": "jvasp-46700",
"created_at": "2022-09-04T14:38:05.001614Z",
"updated_at": "2022-09-04T14:38:05.001627Z",
"structure_string": "Li12 Mn2 O4 F8\n1.0\n5.541933 0.055978 -0.019391\n-2.261672 -6.597883 0.002325\n-0.030842 0.007708 -8.250604\nLi Mn O F\n12 2 4 8\ndirect\n0.978475 0.006736 0.346201 Li\n0.587314 0.178625 0.159412 Li\n0.307324 0.329004 0.297214 Li\n0.693479 0.170773 0.796266 Li\n0.587961 0.678509 0.339629 Li\n0.020529 0.494013 0.846201 Li\n-0.020529 0.505986 0.153799 Li\n0.412039 0.321490 0.660371 Li\n0.306521 0.829226 0.203734 Li\n0.692676 0.670995 0.702786 Li\n0.412685 0.821374 0.840587 Li\n0.021525 0.993263 0.653799 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.227544 0.076358 0.182008 O\n0.771907 0.423878 0.681663 O\n0.228093 0.576121 0.318337 O\n0.772456 0.923641 0.817992 O\n0.668507 0.438436 0.273647 F\n0.853174 0.292723 0.004025 F\n0.853226 0.792818 0.495413 F\n0.667933 0.938582 0.225870 F\n0.332067 0.061416 0.774130 F\n0.146774 0.207181 0.504587 F\n0.146826 0.707276 -0.004025 F\n0.331492 0.561563 0.726353 F\n",
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],
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"formula_full": "Li12 Mn2 O4 F8",
"formula_reduced": "Li6Mn(OF2)2",
"formula_anonymous": "AB2C4D6",
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"spacegroup": 14
},
{
"id": "jvasp-48224",
"created_at": "2022-09-04T14:38:07.901895Z",
"updated_at": "2022-09-04T14:38:07.901926Z",
"structure_string": "Li2 Fe2 C4 O12\n1.0\n0.000000 4.534602 -0.501542\n7.935297 0.000000 0.000000\n0.000000 -1.446399 -5.625764\nLi Fe C O\n2 2 4 12\ndirect\n0.039732 0.948693 0.832467 Li\n0.960267 0.448692 0.167532 Li\n0.619758 0.985007 0.303389 Fe\n0.380240 0.485007 0.696610 Fe\n0.104866 0.759724 0.423358 C\n0.895133 0.259723 0.576641 C\n0.593608 0.737957 0.941593 C\n0.406391 0.237957 0.058406 C\n0.318954 0.736518 0.850629 O\n0.681045 0.236518 0.149370 O\n0.726259 0.877144 0.017600 O\n0.736566 0.599151 0.945590 O\n0.742195 0.392515 0.602629 O\n0.215800 0.608712 0.409997 O\n0.835815 0.776680 0.462376 O\n0.164184 0.276680 0.537624 O\n0.273741 0.377144 -0.017600 O\n0.257804 0.892515 0.397370 O\n0.784199 0.108712 0.590002 O\n0.263433 0.099151 0.054410 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "C-Fe-Li-O",
"density": 2.916103933695558,
"density_atomic": 0.09606577306146331,
"volume": 208.19069438189928,
"volume_molar": 6.268768332449693,
"formula_full": "Li2 Fe2 C4 O12",
"formula_reduced": "LiFe(CO3)2",
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"spacegroup": 4
},
{
"id": "jvasp-32793",
"created_at": "2022-09-04T14:38:07.677070Z",
"updated_at": "2022-09-04T14:38:07.677080Z",
"structure_string": "Nb2 As2 P2 Cl26\n1.0\n9.294708 0.122786 0.000000\n-4.088701 8.348006 -0.000000\n0.000000 0.000000 11.413485\nNb As P Cl\n2 2 2 26\ndirect\n0.789744 0.210256 0.501994 Nb\n0.210256 0.789744 0.001994 Nb\n0.452395 0.547606 0.852869 As\n0.547606 0.452395 0.352869 As\n0.864998 0.135003 0.036505 P\n0.135003 0.864998 0.536505 P\n0.089179 0.910822 0.876255 Cl\n0.977483 0.682025 0.118682 Cl\n0.916637 0.761142 0.596821 Cl\n0.083363 0.238859 0.096820 Cl\n0.334187 0.665814 0.121477 Cl\n0.132304 0.867697 0.364931 Cl\n0.103966 0.555384 0.879298 Cl\n0.665814 0.334187 0.621477 Cl\n0.896034 0.444616 0.379298 Cl\n0.625457 0.713459 0.369844 Cl\n0.713459 0.625457 0.869844 Cl\n0.444616 0.896035 0.879298 Cl\n0.761142 0.916637 0.096820 Cl\n0.444622 0.555379 0.656735 Cl\n0.910822 0.089179 0.376254 Cl\n0.682025 0.977483 0.618682 Cl\n0.317976 0.022518 0.118682 Cl\n0.374544 0.286542 0.869844 Cl\n0.745961 0.254039 0.087950 Cl\n0.238859 0.083363 0.596821 Cl\n0.022518 0.317976 0.618682 Cl\n0.555378 0.444622 0.156735 Cl\n0.254039 0.745962 0.587950 Cl\n0.286542 0.374544 0.369844 Cl\n0.867696 0.132304 0.864931 Cl\n0.555384 0.103966 0.379298 Cl\n",
"nsites": 32,
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"elements": [
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],
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"volume": 891.3282744989754,
"volume_molar": 16.774076038752337,
"formula_full": "Nb2 As2 P2 Cl26",
"formula_reduced": "NbAsPCl13",
"formula_anonymous": "ABCD13",
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"spacegroup": 36
},
{
"id": "jvasp-44681",
"created_at": "2022-09-04T14:38:07.695894Z",
"updated_at": "2022-09-04T14:38:07.695920Z",
"structure_string": "Li1 Mn3 Cr1 O8\n1.0\n0.044835 4.102747 4.102747\n4.102747 0.044835 4.102747\n4.102747 4.102747 0.044835\nLi Mn Cr O\n1 3 1 8\ndirect\n0.876046 0.876046 0.876046 Li\n0.498956 0.003305 0.498956 Mn\n0.498956 0.498956 0.003305 Mn\n0.003305 0.498956 0.498956 Mn\n0.499197 0.499197 0.499197 Cr\n0.264196 0.264196 0.264196 O\n0.706527 0.260971 0.260971 O\n0.260971 0.706527 0.260971 O\n0.260971 0.260971 0.706527 O\n0.739671 0.289322 0.739671 O\n0.739671 0.739671 0.289322 O\n0.289322 0.739671 0.739671 O\n0.737213 0.737213 0.737213 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 4.299344889932312,
"density_atomic": 0.09569006192053807,
"volume": 135.8552783756721,
"volume_molar": 6.293381610517551,
"formula_full": "Li1 Mn3 Cr1 O8",
"formula_reduced": "LiMn3CrO8",
"formula_anonymous": "ABC3D8",
"energy_above_hull": 3.391879009549071,
"spacegroup": 160
}
]
}