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{
"id": "jvasp-33859",
"created_at": "2022-09-04T14:38:06.440025Z",
"updated_at": "2022-09-04T14:38:06.440067Z",
"structure_string": "Si1 H8\n1.0\n-2.700656 2.700656 3.729819\n2.700656 -2.700656 3.729819\n2.700656 2.700656 -3.729819\nSi H\n1 8\ndirect\n0.000000 0.000000 0.000000 Si\n0.449594 0.449594 0.000000 H\n0.550405 0.550405 0.000000 H\n0.699566 0.199563 0.500003 H\n0.800440 0.300437 0.500003 H\n0.115654 0.341996 0.226343 H\n0.115654 0.889315 0.773661 H\n0.658005 0.884348 0.773661 H\n0.110688 0.884348 0.226345 H\n",
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{
"id": "jvasp-119564",
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"structure_string": "Er2 Co6 Si4\n1.0\n5.742328 -0.001269 -2.421828\n-1.415462 4.514066 -4.057000\n-0.037125 0.001269 6.232030\nEr Co Si\n2 6 4\ndirect\n0.250000 0.535077 0.285077 Er\n0.750000 0.464924 0.714923 Er\n-0.000000 0.000000 0.500000 Co\n0.500000 -0.000000 -0.000000 Co\n0.722113 0.000000 0.722113 Co\n0.222113 0.500000 0.722113 Co\n0.277887 0.000000 0.277887 Co\n0.777887 0.500000 0.277887 Co\n0.080761 0.876418 0.795656 Si\n0.919239 0.123583 0.204344 Si\n0.580762 0.785107 0.204345 Si\n0.419238 0.214894 0.795656 Si\n",
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"formula_full": "Er2 Co6 Si4",
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{
"id": "jvasp-43907",
"created_at": "2022-09-04T14:36:57.770491Z",
"updated_at": "2022-09-04T14:36:57.770512Z",
"structure_string": "Li1 Mn1 Co3 O8\n1.0\n5.636598 0.000000 0.000000\n2.818299 4.881437 0.000000\n0.000000 -3.254292 4.679222\nLi Mn Co O\n1 1 3 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n-0.000000 0.500000 -0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 -0.000000 Co\n0.235228 0.028042 0.792814 O\n0.235228 0.529544 0.792814 O\n0.267424 0.465154 0.197731 O\n0.736730 0.028042 0.792814 O\n0.263270 0.971959 0.207186 O\n0.732577 0.534847 0.802268 O\n0.764772 0.470456 0.207186 O\n0.764772 0.971959 0.207186 O\n",
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"density_atomic": 0.10097292826078673,
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"formula_full": "Li1 Mn1 Co3 O8",
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"formula_anonymous": "ABC3D8",
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"spacegroup": 166
},
{
"id": "jvasp-1678",
"created_at": "2022-09-04T14:36:54.199582Z",
"updated_at": "2022-09-04T14:36:54.199597Z",
"structure_string": "Sr1 Zr1 N2\n1.0\n3.260822 0.002366 5.320130\n1.502475 2.894052 5.320130\n0.003890 0.002366 6.239931\nSr Zr N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.499998 0.500001 0.500000 Zr\n0.766309 0.766313 0.766312 N\n0.233688 0.233689 0.233689 N\n",
"nsites": 4,
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"elements": [
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],
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"volume": 58.78199720914048,
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"spacegroup": 166
},
{
"id": "jvasp-17669",
"created_at": "2022-09-04T14:38:13.857552Z",
"updated_at": "2022-09-04T14:38:13.857568Z",
"structure_string": "Ti4 In2 C2\n1.0\n1.573524 -2.725425 -0.000000\n1.573524 2.725425 0.000000\n-0.000000 0.000000 14.135347\nTi In C\n4 2 2\ndirect\n0.333331 0.666666 0.921276 Ti\n0.333331 0.666666 0.578725 Ti\n0.666666 0.333331 0.421276 Ti\n0.666666 0.333331 0.078724 Ti\n0.333331 0.666666 0.250000 In\n0.666666 0.333331 0.750000 In\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 8,
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"volume": 121.23948321450248,
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"formula_full": "Ti4 In2 C2",
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{
"id": "jvasp-14013",
"created_at": "2022-09-04T14:38:02.613449Z",
"updated_at": "2022-09-04T14:38:02.613462Z",
"structure_string": "Ti4 In2 C2\n1.0\n1.573524 -2.725425 -0.000000\n1.573524 2.725425 -0.000000\n0.000000 0.000000 14.135347\nTi In C\n4 2 2\ndirect\n0.333331 0.666666 0.921276 Ti\n0.333331 0.666666 0.578725 Ti\n0.666666 0.333331 0.421276 Ti\n0.666666 0.333331 0.078724 Ti\n0.333331 0.666666 0.250000 In\n0.666666 0.333331 0.750000 In\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 8,
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},
{
"id": "jvasp-46752",
"created_at": "2022-09-04T14:38:03.817140Z",
"updated_at": "2022-09-04T14:38:03.817158Z",
"structure_string": "Li6 Mn1 Cr1 P2 C2 O14\n1.0\n0.000000 4.934712 0.075261\n6.370040 0.000000 0.000000\n0.000000 -0.776443 -8.651599\nLi Mn Cr P C O\n6 1 1 2 2 14\ndirect\n0.804086 0.500000 0.887377 Li\n0.277422 0.268142 0.735220 Li\n0.277422 0.731858 0.735220 Li\n0.718901 0.767402 0.264439 Li\n0.718901 0.232599 0.264439 Li\n0.193962 0.000000 0.104652 Li\n0.777324 0.000000 0.653932 Mn\n0.195440 0.500000 0.334253 Cr\n0.265762 0.000000 0.406880 P\n0.745714 0.500000 0.595542 P\n0.668395 0.000000 0.960574 C\n0.323096 0.500000 0.040564 C\n0.485161 0.500000 0.172043 O\n0.149225 0.811742 0.306000 O\n0.149225 0.188259 0.306000 O\n0.832452 0.500000 0.429922 O\n0.583806 0.000000 0.417244 O\n0.431460 0.500000 0.588419 O\n0.921730 0.000000 0.940904 O\n0.865508 0.688503 0.694819 O\n0.865508 0.311497 0.694819 O\n0.489226 0.000000 0.837938 O\n0.424126 0.500000 0.909039 O\n0.586571 0.000000 0.098502 O\n0.183067 0.000000 0.571662 O\n0.066514 0.500000 0.049602 O\n",
"nsites": 26,
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],
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"formula_full": "Li6 Mn1 Cr1 P2 C2 O14",
"formula_reduced": "Li6MnCrP2(CO7)2",
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},
{
"id": "jvasp-50122",
"created_at": "2022-09-04T14:36:43.080222Z",
"updated_at": "2022-09-04T14:36:43.080244Z",
"structure_string": "Li1 Ta2 Cu1 O6\n1.0\n5.206988 0.000341 -0.000045\n2.603287 4.509317 -0.000041\n2.603557 1.503468 4.685312\nLi Ta Cu O\n1 2 1 6\ndirect\n0.213241 0.213292 0.360181 Li\n0.995109 0.995172 0.014586 Ta\n0.500612 0.500636 0.498106 Ta\n0.751404 0.751527 0.745459 Cu\n0.367054 0.767642 0.725703 O\n0.767505 0.139544 0.725776 O\n0.139472 0.367198 0.725753 O\n0.882775 0.625668 0.234295 O\n0.257229 0.882837 0.234268 O\n0.625603 0.257286 0.234278 O\n",
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"volume": 110.00744990681292,
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"formula_full": "Li1 Ta2 Cu1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 146
},
{
"id": "jvasp-75891",
"created_at": "2022-09-04T14:35:57.393529Z",
"updated_at": "2022-09-04T14:35:57.393556Z",
"structure_string": "In1 B2 As1\n1.0\n0.000000 3.174812 3.174812\n3.174812 -0.000000 3.174812\n3.174812 3.174812 -0.000000\nIn B As\n1 2 1\ndirect\n0.750000 0.750000 0.750000 In\n0.000000 0.000000 0.000000 B\n0.250000 0.250000 0.250000 B\n0.500000 0.500000 0.500000 As\n",
"nsites": 4,
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"elements": [
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"volume": 64.00059847828993,
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"formula_full": "In1 B2 As1",
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},
{
"id": "jvasp-43381",
"created_at": "2022-09-04T14:38:12.497209Z",
"updated_at": "2022-09-04T14:38:12.497233Z",
"structure_string": "Li4 Ti6 Nb2 O16\n1.0\n5.945757 -0.000015 0.000004\n-2.972892 5.149200 -0.000007\n-0.000039 0.000068 9.769822\nLi Ti Nb O\n4 6 2 16\ndirect\n0.333348 0.666686 0.902984 Li\n0.000027 0.000020 0.994044 Li\n-0.000026 0.999994 0.494043 Li\n0.666652 0.333338 0.402984 Li\n0.169574 0.339163 0.216490 Ti\n0.169575 0.830432 0.216492 Ti\n0.830426 0.660857 0.716491 Ti\n0.339154 0.169591 0.716484 Ti\n0.660846 0.830435 0.216484 Ti\n0.830426 0.169589 0.716489 Ti\n0.333328 0.666674 0.486367 Nb\n0.666672 0.333346 0.986367 Nb\n0.325864 0.162942 0.096312 O\n0.837074 0.674160 0.096305 O\n0.666673 0.333349 0.605944 O\n0.515397 0.030809 0.837896 O\n0.515397 0.484610 0.837896 O\n0.674136 0.837078 0.596312 O\n0.484603 0.515412 0.337896 O\n0.030785 0.515402 0.337894 O\n0.162924 0.325857 0.596303 O\n0.000003 0.000013 0.812504 O\n-0.000003 0.000009 0.312504 O\n0.333327 0.666676 0.105944 O\n0.969215 0.484616 0.837895 O\n0.162927 0.837088 0.596305 O\n0.484604 0.969214 0.337896 O\n0.837077 0.162932 0.096302 O\n",
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{
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"created_at": "2022-09-04T14:36:33.006007Z",
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"structure_string": "Cr2 Se1 S1\n1.0\n3.608175 0.000000 0.000000\n-1.804088 3.124770 -0.000000\n-0.000000 0.000000 5.939994\nCr Se S\n2 1 1\ndirect\n0.000000 0.000000 0.239522 Cr\n0.000000 0.000000 0.760477 Cr\n0.333333 0.666667 0.500000 Se\n0.666668 0.333333 0.000000 S\n",
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},
{
"id": "jvasp-44741",
"created_at": "2022-09-04T14:38:07.197657Z",
"updated_at": "2022-09-04T14:38:07.197670Z",
"structure_string": "Li2 V3 Fe1 O8\n1.0\n5.802680 0.007216 0.005102\n2.907588 5.021660 0.005102\n2.907588 1.678697 4.732766\nLi V Fe O\n2 3 1 8\ndirect\n0.125221 0.125221 0.125221 Li\n0.874779 0.874781 0.874779 Li\n0.000000 0.500000 0.500000 V\n0.500000 0.000001 0.500000 V\n0.500000 0.500001 -0.000000 V\n0.500000 0.500001 0.500000 Fe\n0.259880 0.259881 0.259880 O\n0.261824 0.261824 0.716101 O\n0.261824 0.716101 0.261824 O\n0.716101 0.261825 0.261824 O\n0.283899 0.738177 0.738176 O\n0.738176 0.283900 0.738176 O\n0.738176 0.738177 0.283899 O\n0.740120 0.740121 0.740120 O\n",
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"formula_full": "Li2 V3 Fe1 O8",
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}