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{
"id": "jvasp-14253",
"created_at": "2022-09-04T14:37:40.058244Z",
"updated_at": "2022-09-04T14:37:40.058267Z",
"structure_string": "K1 Al1 S2 O8\n1.0\n2.501893 -4.333405 -0.000000\n2.501893 4.333405 0.000000\n-0.000000 -0.000000 7.425868\nK Al S O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 Al\n0.333332 0.666667 0.278552 S\n0.666667 0.333332 0.721449 S\n0.172850 0.827031 0.346634 O\n0.654178 0.827148 0.346634 O\n0.172969 0.345821 0.346634 O\n0.345821 0.172969 0.653366 O\n0.666667 0.333332 0.916223 O\n0.333332 0.666667 0.083777 O\n0.827148 0.654178 0.653366 O\n0.827031 0.172850 0.653366 O\n",
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{
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"structure_string": "Ba1 Co2 P2 O8\n1.0\n4.814443 -0.003360 -0.006183\n-2.404793 4.174879 -0.003106\n-2.394770 -1.376480 7.882704\nBa Co P O\n1 2 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.336524 0.167848 0.505320 Co\n0.663476 0.832152 0.494679 Co\n0.149367 0.574671 0.724277 P\n0.850633 0.425329 0.275722 P\n0.902226 0.144011 0.340630 O\n0.278542 0.639197 0.917782 O\n0.721458 0.360803 0.082217 O\n0.583063 0.438950 0.341057 O\n0.097774 0.855989 0.659369 O\n0.802972 0.241957 0.659370 O\n0.197028 0.758043 0.340629 O\n0.416936 0.561050 0.658943 O\n",
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"volume": 158.273534423445,
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"formula_full": "Ba1 Co2 P2 O8",
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"formula_anonymous": "AB2C2D8",
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{
"id": "jvasp-29217",
"created_at": "2022-09-04T14:37:46.220756Z",
"updated_at": "2022-09-04T14:37:46.220783Z",
"structure_string": "Sr2 Dy1 Re1 O6\n1.0\n5.089498 -0.000000 2.938423\n1.696500 4.798425 2.938423\n-0.000000 0.000000 5.876846\nSr Dy Re O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750001 0.749999 0.750000 Sr\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Re\n0.235715 0.764285 0.764286 O\n0.235715 0.764285 0.235714 O\n0.764286 0.235714 0.764286 O\n0.235714 0.235714 0.764286 O\n0.764286 0.235714 0.235714 O\n0.764287 0.764285 0.235714 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 7.17270829090943,
"density_atomic": 0.0696758106840123,
"volume": 143.52183206523617,
"volume_molar": 8.643086748299337,
"formula_full": "Sr2 Dy1 Re1 O6",
"formula_reduced": "Sr2DyReO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-29308",
"created_at": "2022-09-04T14:38:03.003446Z",
"updated_at": "2022-09-04T14:38:03.003465Z",
"structure_string": "Pr2 Fe2 P2 O2\n1.0\n3.927474 0.000000 0.000000\n-0.000000 3.927474 -0.000000\n-0.000000 -0.000000 8.327455\nPr Fe P O\n2 2 2 2\ndirect\n0.749999 0.749999 0.848132 Pr\n0.249999 0.249999 0.151868 Pr\n0.249999 0.749999 0.500000 Fe\n0.749999 0.249999 0.500000 Fe\n0.749999 0.749999 0.372212 P\n0.249999 0.249999 0.627788 P\n0.249999 0.749999 0.000000 O\n0.749999 0.249999 0.000000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
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],
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"density": 6.301467304125438,
"density_atomic": 0.062280351517458886,
"volume": 128.45142657483848,
"volume_molar": 9.669407145706025,
"formula_full": "Pr2 Fe2 P2 O2",
"formula_reduced": "PrFePO",
"formula_anonymous": "ABCD",
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"spacegroup": 129
},
{
"id": "jvasp-109449",
"created_at": "2022-09-04T14:37:56.612041Z",
"updated_at": "2022-09-04T14:37:56.612062Z",
"structure_string": "K2 Ga1 Hg1 Cl6\n1.0\n6.337638 -0.000000 3.659037\n2.112546 5.975182 3.659037\n-0.000000 -0.000000 7.318073\nK Ga Hg Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ga\n0.500001 0.500000 0.500000 Hg\n0.766551 0.233449 0.233449 Cl\n0.233449 0.233449 0.766551 Cl\n0.233450 0.766551 0.766551 Cl\n0.233450 0.766551 0.233449 Cl\n0.766551 0.233449 0.766551 Cl\n0.766552 0.766551 0.233449 Cl\n",
"nsites": 10,
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"elements": [
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"density": 3.362891174318516,
"density_atomic": 0.03608483264063705,
"volume": 277.12474378330546,
"volume_molar": 16.688842151420005,
"formula_full": "K2 Ga1 Hg1 Cl6",
"formula_reduced": "K2GaHgCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-45798",
"created_at": "2022-09-04T14:38:03.379815Z",
"updated_at": "2022-09-04T14:38:03.379836Z",
"structure_string": "Li3 Mn3 Fe2 O10\n1.0\n4.951991 -0.016887 0.021820\n0.789052 4.977116 -0.024929\n2.386367 1.997711 6.787453\nLi Mn Fe O\n3 3 2 10\ndirect\n0.221515 0.501213 0.572683 Li\n0.500000 -0.000000 0.500000 Li\n0.778486 0.498788 0.427316 Li\n-0.000000 0.500000 -0.000000 Mn\n0.686767 0.005775 0.108370 Mn\n0.313233 0.994225 0.891630 Mn\n0.105907 -0.000282 0.310571 Fe\n0.894094 0.000281 0.689429 Fe\n0.875212 0.775508 0.538226 O\n0.784481 0.237370 0.236871 O\n0.547388 0.211608 0.662677 O\n0.452612 0.788392 0.337322 O\n0.036078 0.778570 0.140442 O\n0.124789 0.224492 0.461773 O\n0.346080 0.213836 0.055877 O\n0.653921 0.786165 0.944122 O\n0.215519 0.762630 0.763128 O\n0.963922 0.221430 0.859557 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.5364058908879965,
"density_atomic": 0.10752613629359326,
"volume": 167.4011605034533,
"volume_molar": 5.600629732995267,
"formula_full": "Li3 Mn3 Fe2 O10",
"formula_reduced": "Li3Mn3(FeO5)2",
"formula_anonymous": "A2B3C3D10",
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"spacegroup": 2
},
{
"id": "jvasp-25624",
"created_at": "2022-09-04T14:37:56.628242Z",
"updated_at": "2022-09-04T14:37:56.628256Z",
"structure_string": "Nd2 Te4 Br2 O10\n1.0\n5.196015 0.012475 -1.607470\n-0.509679 5.170971 -1.607470\n0.292728 0.323776 10.146384\nNd Te Br O\n2 4 2 10\ndirect\n0.999976 0.000022 -0.000000 Nd\n0.500024 0.499975 -0.000000 Nd\n0.623075 0.123074 0.246272 Te\n0.144824 0.644823 0.289756 Te\n0.876924 0.376924 0.753727 Te\n0.355177 0.855176 0.710243 Te\n0.750000 0.750003 0.500003 Br\n0.249996 0.250000 0.499996 Br\n0.174216 0.674215 0.814866 O\n0.640693 0.674207 0.814840 O\n0.980489 0.480490 0.961068 O\n0.325785 0.825783 0.185134 O\n0.859306 0.825793 0.185159 O\n0.640674 0.140675 0.814815 O\n0.859324 0.359325 0.185185 O\n0.174208 0.140693 0.814841 O\n0.519509 0.019510 0.038931 O\n0.325792 0.359307 0.185159 O\n",
"nsites": 18,
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"elements": [
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"O"
],
"chemical_system": "Br-Nd-O-Te",
"density": 6.6801950582488505,
"density_atomic": 0.06472981241034564,
"volume": 278.07897674554505,
"volume_molar": 9.30350411310244,
"formula_full": "Nd2 Te4 Br2 O10",
"formula_reduced": "NdTe2BrO5",
"formula_anonymous": "ABC2D5",
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"spacegroup": 139
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{
"id": "jvasp-35480",
"created_at": "2022-09-04T14:37:46.073968Z",
"updated_at": "2022-09-04T14:37:46.073987Z",
"structure_string": "Ho2 Fe2 Si2 C1\n1.0\n-0.000000 -3.909472 0.000000\n4.081796 -1.954735 -3.343786\n4.067951 -1.954735 3.370819\nHo Fe Si C\n2 2 2 1\ndirect\n0.440549 0.825851 0.293054 Ho\n0.559453 0.174150 0.706945 Ho\n0.798976 0.306447 0.095602 Fe\n0.201026 0.693554 0.904398 Fe\n0.838319 0.608793 0.714571 Si\n0.161683 0.391207 0.285428 Si\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
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"elements": [
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"C"
],
"chemical_system": "C-Fe-Ho-Si",
"density": 7.912898733358969,
"density_atomic": 0.06543986007610739,
"volume": 106.96844387898922,
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"formula_full": "Ho2 Fe2 Si2 C1",
"formula_reduced": "Ho2Fe2Si2C",
"formula_anonymous": "AB2C2D2",
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},
{
"id": "jvasp-40671",
"created_at": "2022-09-04T14:38:02.544676Z",
"updated_at": "2022-09-04T14:38:02.544693Z",
"structure_string": "Li2 Cr5 Si4 O14\n1.0\n5.586271 -0.002785 0.002059\n-2.047790 7.227802 0.011386\n-0.130092 -3.363250 7.180166\nLi Cr Si O\n2 5 4 14\ndirect\n0.230289 0.107856 0.450076 Li\n0.769711 0.892145 0.549926 Li\n0.000000 0.000000 0.000000 Cr\n0.076434 0.383870 0.810374 Cr\n0.664681 0.574772 0.710238 Cr\n0.335320 0.425229 0.289764 Cr\n0.923566 0.616131 0.189628 Cr\n0.506763 0.774081 0.143591 Si\n0.205690 0.790239 0.602859 Si\n0.794311 0.209762 0.397142 Si\n0.493237 0.225919 0.856410 Si\n0.465491 0.983696 0.723823 O\n0.597363 0.672507 0.276228 O\n0.971664 0.812859 0.730240 O\n0.294295 0.588375 0.552599 O\n0.695825 0.770841 0.986078 O\n0.304175 0.229160 0.013923 O\n0.781813 0.355740 0.954794 O\n0.028337 0.187142 0.269761 O\n0.402637 0.327494 0.723774 O\n0.534510 0.016305 0.276178 O\n0.218188 0.644261 0.045207 O\n0.884525 0.167720 0.571593 O\n0.705705 0.411626 0.447402 O\n0.115475 0.832281 0.428408 O\n",
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"elements": [
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],
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{
"id": "jvasp-29200",
"created_at": "2022-09-04T14:37:38.519978Z",
"updated_at": "2022-09-04T14:37:38.520002Z",
"structure_string": "Te2 Mo3 W1 Se6\n1.0\n3.384588 0.000000 0.000000\n-1.692294 2.931143 -0.000029\n0.000000 -0.000448 36.285284\nTe Mo W Se\n2 3 1 6\ndirect\n0.333348 0.666696 0.334936 Te\n0.333336 0.666671 0.231103 Te\n0.333287 0.666573 0.092374 Mo\n0.333341 0.666681 0.473627 Mo\n0.666677 0.333351 0.283019 Mo\n0.666699 0.333395 0.653894 W\n0.333372 0.666743 0.699653 Se\n0.666617 0.333230 0.046838 Se\n0.666673 0.333343 0.428010 Se\n0.666625 0.333249 0.138000 Se\n0.666677 0.333352 0.519209 Se\n0.333353 0.666705 0.608084 Se\n",
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},
{
"id": "jvasp-57058",
"created_at": "2022-09-04T14:37:39.524162Z",
"updated_at": "2022-09-04T14:37:39.524177Z",
"structure_string": "Ba4 Si4 Cu2 O14\n1.0\n6.652038 0.137857 -1.528836\n-1.856503 6.389211 -1.528836\n0.021250 0.028922 8.601594\nBa Si Cu O\n4 4 2 14\ndirect\n0.186920 0.269881 0.971445 Ba\n0.269882 0.186920 0.471445 Ba\n0.730119 0.813080 0.528553 Ba\n0.813081 0.730119 0.028554 Ba\n0.385786 0.841399 0.140883 Si\n0.614215 0.158600 0.859115 Si\n0.158601 0.614215 0.359116 Si\n0.841400 0.385785 0.640883 Si\n0.739002 0.260999 0.249999 Cu\n0.260999 0.739001 0.749999 Cu\n0.031612 0.372564 0.257467 O\n0.968388 0.627435 0.742532 O\n0.308961 0.618447 0.538444 O\n0.670099 0.329902 0.749999 O\n0.016117 0.777636 0.364981 O\n0.381553 0.691039 0.961554 O\n0.627436 0.968388 0.242532 O\n0.691040 0.381553 0.461555 O\n0.329902 0.670098 0.249999 O\n0.983884 0.222364 0.635018 O\n0.777637 0.016117 0.864981 O\n0.372565 0.031612 0.757467 O\n0.222364 0.983883 0.135018 O\n0.618448 0.308961 0.038444 O\n",
"nsites": 24,
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],
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"volume": 368.35944376596973,
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"formula_full": "Ba4 Si4 Cu2 O14",
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"formula_anonymous": "AB2C2D7",
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"spacegroup": 15
},
{
"id": "jvasp-41267",
"created_at": "2022-09-04T14:37:46.019877Z",
"updated_at": "2022-09-04T14:37:46.019899Z",
"structure_string": "Mg4 Zn2 B4 Ir10\n1.0\n9.477088 -0.000000 0.000000\n-0.000000 9.477088 0.000000\n-0.000000 -0.000000 2.946166\nMg Zn B Ir\n4 2 4 10\ndirect\n0.676606 0.176606 0.000000 Mg\n0.323394 0.823394 0.000000 Mg\n0.176606 0.323394 0.000000 Mg\n0.823394 0.676606 0.000000 Mg\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.372621 0.127380 0.000000 B\n0.627380 0.872621 0.000000 B\n0.872621 0.372621 0.000000 B\n0.127380 0.627380 0.000000 B\n0.000000 0.500000 0.500001 Ir\n0.784692 0.929338 0.500001 Ir\n0.215308 0.070663 0.500001 Ir\n0.284692 0.570663 0.500001 Ir\n0.715308 0.429337 0.500001 Ir\n0.570663 0.715308 0.500001 Ir\n0.429337 0.284692 0.500001 Ir\n0.929338 0.215308 0.500001 Ir\n0.070663 0.784692 0.500001 Ir\n0.500000 0.000000 0.500001 Ir\n",
"nsites": 20,
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],
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"volume": 264.6104795661011,
"volume_molar": 7.9676077725908225,
"formula_full": "Mg4 Zn2 B4 Ir10",
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}
]
}