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{
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"results": [
{
"id": "jvasp-49191",
"created_at": "2022-09-04T14:37:18.575286Z",
"updated_at": "2022-09-04T14:37:18.575311Z",
"structure_string": "Na3 Rh1 N6 O12\n1.0\n6.426259 -0.009824 2.037804\n1.488718 6.251449 2.037804\n-0.012457 -0.009824 6.741609\nNa Rh N O\n3 1 6 12\ndirect\n0.267438 0.267439 0.267438 Na\n0.732561 0.732563 0.732561 Na\n0.500000 0.500001 0.499999 Na\n0.000000 0.000000 0.000000 Rh\n0.203550 0.203551 0.825661 N\n0.796450 0.174340 0.796449 N\n0.825661 0.203551 0.203549 N\n0.174338 0.796451 0.796449 N\n0.796450 0.796451 0.174338 N\n0.203550 0.825662 0.203549 N\n0.912506 0.286401 0.286400 O\n0.087494 0.713600 0.713599 O\n0.713600 0.713600 0.087493 O\n0.713599 0.087495 0.713599 O\n0.243324 0.243325 0.625908 O\n0.625908 0.243325 0.243323 O\n0.374092 0.756677 0.756675 O\n0.756676 0.374093 0.756675 O\n0.756676 0.756677 0.374091 O\n0.286400 0.912506 0.286400 O\n0.286400 0.286401 0.912505 O\n0.243324 0.625909 0.243323 O\n",
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"formula_full": "Na3 Rh1 N6 O12",
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"formula_anonymous": "AB3C6D12",
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{
"id": "jvasp-55303",
"created_at": "2022-09-04T14:38:10.206187Z",
"updated_at": "2022-09-04T14:38:10.206207Z",
"structure_string": "Mn6 Te2 O12\n1.0\n6.270241 0.012496 -0.059940\n-0.060635 6.269959 -0.059940\n0.012352 0.012496 6.270515\nMn Te O\n6 2 12\ndirect\n0.440452 0.952042 0.252152 Mn\n0.747848 0.559549 0.047958 Mn\n0.047959 0.747849 0.559548 Mn\n0.559549 0.047959 0.747848 Mn\n0.952042 0.252153 0.440451 Mn\n0.252152 0.440452 0.952041 Mn\n0.000000 0.000000 0.000000 Te\n0.500000 0.500001 0.500000 Te\n0.565322 0.429099 0.799084 O\n0.570902 0.200916 0.434678 O\n0.911399 0.045080 0.700520 O\n0.799085 0.565322 0.429098 O\n0.429099 0.799085 0.565321 O\n0.299479 0.088602 0.954920 O\n0.954921 0.299480 0.088601 O\n0.088602 0.954921 0.299479 O\n0.700521 0.911400 0.045079 O\n0.045079 0.700521 0.911398 O\n0.434679 0.570902 0.200915 O\n0.200915 0.434679 0.570901 O\n",
"nsites": 20,
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"elements": [
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"density": 5.2323051420125,
"density_atomic": 0.08112467411667951,
"volume": 246.5341182293629,
"volume_molar": 7.423315810598527,
"formula_full": "Mn6 Te2 O12",
"formula_reduced": "Mn3TeO6",
"formula_anonymous": "AB3C6",
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"spacegroup": 148
},
{
"id": "jvasp-13772",
"created_at": "2022-09-04T14:37:06.178666Z",
"updated_at": "2022-09-04T14:37:06.178691Z",
"structure_string": "Na4 S2 O8\n1.0\n2.469658 -4.277573 -0.000000\n2.469658 4.277573 0.000000\n-0.000000 -0.000000 8.167767\nNa S O\n4 2 8\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.666667 0.333334 0.959162 Na\n0.333334 0.666667 0.040838 Na\n0.333334 0.666667 0.715840 S\n0.666667 0.333334 0.284161 S\n0.690637 0.845319 0.229805 O\n0.154682 0.309363 0.229805 O\n0.154682 0.845318 0.229805 O\n0.845318 0.154682 0.770196 O\n0.845319 0.690637 0.770196 O\n0.309363 0.154682 0.770196 O\n0.333334 0.666667 0.539555 O\n0.666667 0.333334 0.460445 O\n",
"nsites": 14,
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"elements": [
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"S",
"O"
],
"chemical_system": "Na-O-S",
"density": 2.7335606475249294,
"density_atomic": 0.08112607299198722,
"volume": 172.57090702988634,
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"formula_full": "Na4 S2 O8",
"formula_reduced": "Na2SO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.6011674285714284,
"spacegroup": 164
},
{
"id": "jvasp-26725",
"created_at": "2022-09-04T14:38:00.249288Z",
"updated_at": "2022-09-04T14:38:00.249308Z",
"structure_string": "Sr1 Ni1 F6\n1.0\n4.629598 -0.007440 -0.748011\n-0.877403 4.545700 -0.748011\n-0.006151 -0.007440 4.689633\nSr Ni F\n1 1 6\ndirect\n0.500001 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Ni\n0.720634 0.720633 0.068533 F\n0.720633 0.068532 0.720633 F\n0.279368 0.931468 0.279367 F\n0.279368 0.279367 0.931467 F\n0.931468 0.279367 0.279367 F\n0.068533 0.720633 0.720633 F\n",
"nsites": 8,
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"elements": [
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"density": 4.383375174104246,
"density_atomic": 0.08112766809982362,
"volume": 98.61000799574803,
"volume_molar": 7.423041856189003,
"formula_full": "Sr1 Ni1 F6",
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"formula_anonymous": "ABC6",
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"spacegroup": 166
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{
"id": "jvasp-67648",
"created_at": "2022-09-04T14:36:07.548707Z",
"updated_at": "2022-09-04T14:36:07.548735Z",
"structure_string": "Be1 Cr1 W1\n1.0\n-1.288441 1.288441 5.568602\n1.288441 -1.288441 5.568602\n1.288441 1.288441 -5.568602\nBe Cr W\n1 1 1\ndirect\n0.993632 0.993632 0.000000 Be\n0.351309 0.351309 0.000000 Cr\n0.655059 0.655059 0.000000 W\n",
"nsites": 3,
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"elements": [
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"density": 10.995397028397567,
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"volume": 36.977303920979665,
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"formula_full": "Be1 Cr1 W1",
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"spacegroup": 107
},
{
"id": "jvasp-71284",
"created_at": "2022-09-04T14:36:19.934826Z",
"updated_at": "2022-09-04T14:36:19.934847Z",
"structure_string": "Be2 Ge1 Pt1\n1.0\n3.109133 0.000000 0.000000\n0.000000 3.109133 -0.000000\n0.000000 0.000000 5.100246\nBe Ge Pt\n2 1 1\ndirect\n0.000000 0.000000 0.736418 Be\n0.000000 0.000000 0.263583 Be\n0.499999 0.499999 0.000000 Ge\n0.499999 0.499999 0.500000 Pt\n",
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"elements": [
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],
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"density": 9.624166448789333,
"density_atomic": 0.08113164220573842,
"volume": 49.30258886978478,
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"formula_full": "Be2 Ge1 Pt1",
"formula_reduced": "Be2GePt",
"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-36597",
"created_at": "2022-09-04T14:37:13.302209Z",
"updated_at": "2022-09-04T14:37:13.302237Z",
"structure_string": "Hg1 Os1 O3\n1.0\n3.949940 0.000000 -0.000000\n-0.000000 3.949940 0.000000\n0.000000 0.000000 3.949940\nHg Os O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 11.82394042947815,
"density_atomic": 0.0811331818379221,
"volume": 61.62706659265977,
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"formula_full": "Hg1 Os1 O3",
"formula_reduced": "HgOsO3",
"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-11670",
"created_at": "2022-09-04T14:38:09.267155Z",
"updated_at": "2022-09-04T14:38:09.267183Z",
"structure_string": "Sr2 Co1 Mo1 O6\n1.0\n4.838302 -0.038121 -2.822191\n-3.233187 4.573839 0.043204\n-0.026948 0.038120 5.601178\nSr Co Mo O\n2 1 1 6\ndirect\n0.500000 0.750001 0.249998 Sr\n0.499999 0.250000 0.749999 Sr\n0.000000 0.000000 0.000000 Co\n-0.000000 0.500000 0.500000 Mo\n0.000000 0.742843 0.742843 O\n0.999999 0.257157 0.257157 O\n0.487303 0.778331 0.708974 O\n0.930643 0.708975 0.221670 O\n0.512697 0.221670 0.291025 O\n0.069357 0.291027 0.778329 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.740778223907682,
"density_atomic": 0.0811335275101283,
"volume": 123.2536080568129,
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"formula_full": "Sr2 Co1 Mo1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 87
},
{
"id": "jvasp-50080",
"created_at": "2022-09-04T14:37:09.945512Z",
"updated_at": "2022-09-04T14:37:09.945536Z",
"structure_string": "Dy2 H2 O4\n1.0\n3.513598 0.000031 -0.000094\n-1.756772 3.042893 0.000362\n-0.000228 0.000925 9.222471\nDy H O\n2 2 4\ndirect\n0.000001 0.000073 -0.000000 Dy\n1.000000 0.999983 0.500000 Dy\n0.333322 0.666677 0.250001 H\n0.666679 0.333365 0.749999 H\n0.333307 0.666659 0.117201 O\n0.333329 0.666696 0.382799 O\n0.666696 0.333484 0.882799 O\n0.666671 0.333264 0.617201 O\n",
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],
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"density": 6.5849513268984,
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"volume": 98.60257530757534,
"volume_molar": 7.422482347508988,
"formula_full": "Dy2 H2 O4",
"formula_reduced": "DyHO2",
"formula_anonymous": "ABC2",
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"spacegroup": 194
},
{
"id": "jvasp-27712",
"created_at": "2022-09-04T14:37:03.026006Z",
"updated_at": "2022-09-04T14:37:03.026039Z",
"structure_string": "Ca2 Cr2 Ge4 O12\n1.0\n5.381517 -0.120749 1.074612\n1.214935 6.667994 0.837243\n-0.127878 0.127123 6.826908\nCa Cr Ge O\n2 2 4 12\ndirect\n0.750001 0.308843 0.691156 Ca\n0.250001 0.691155 0.308844 Ca\n0.750001 0.911838 0.088160 Cr\n0.250000 0.088161 0.911839 Cr\n0.776511 0.387321 0.183639 Ge\n0.723491 0.816360 0.612678 Ge\n0.223490 0.612678 0.816361 Ge\n0.276511 0.183639 0.387322 Ge\n0.625434 0.982934 0.804956 O\n0.874568 0.195043 0.017064 O\n0.649068 0.637093 0.103850 O\n0.850934 0.896149 0.362906 O\n0.350933 0.362906 0.896150 O\n0.969137 0.603290 0.676778 O\n0.030864 0.396709 0.323222 O\n0.469137 0.676778 0.603290 O\n0.125434 0.804956 0.982935 O\n0.530865 0.323221 0.396709 O\n0.149067 0.103850 0.637094 O\n0.374567 0.017065 0.195043 O\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "Ca2 Cr2 Ge4 O12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-13356",
"created_at": "2022-09-04T14:36:58.251966Z",
"updated_at": "2022-09-04T14:36:58.251991Z",
"structure_string": "Mg3 H2 O6\n1.0\n3.134821 -0.000000 -0.000000\n-4.702230 8.730755 -1.108243\n-1.567410 2.467224 4.640300\nMg H O\n3 2 6\ndirect\n0.022786 0.708898 0.918880 Mg\n-0.000000 0.333333 0.000000 Mg\n0.977212 0.957768 0.081120 Mg\n0.709603 0.945953 0.581348 H\n0.290395 0.720713 0.418653 H\n0.312849 0.798372 0.230582 O\n0.687149 0.868294 0.769419 O\n0.339421 0.539621 0.059979 O\n0.795324 0.113847 0.249105 O\n0.660578 0.127045 0.940021 O\n0.204674 0.552818 0.750895 O\n",
"nsites": 11,
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"density": 2.093561187650889,
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"volume": 135.57350397107527,
"volume_molar": 7.422206584002129,
"formula_full": "Mg3 H2 O6",
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"formula_anonymous": "A2B3C6",
"energy_above_hull": 1.7309071045454545,
"spacegroup": 12
},
{
"id": "jvasp-74507",
"created_at": "2022-09-04T14:35:41.875282Z",
"updated_at": "2022-09-04T14:35:41.875302Z",
"structure_string": "Li1 Mg1 Be2\n1.0\n-2.057878 2.057878 2.910246\n2.057878 -2.057878 2.910246\n2.057878 2.057878 -2.910246\nLi Mg Be\n1 1 2\ndirect\n0.500001 0.500001 0.000000 Li\n0.750001 0.250000 0.500001 Mg\n0.000000 0.000000 0.000000 Be\n0.250000 0.750001 0.500001 Be\n",
"nsites": 4,
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],
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"formula_full": "Li1 Mg1 Be2",
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}
]
}