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{
"id": "jvasp-43417",
"created_at": "2022-09-04T14:38:10.064595Z",
"updated_at": "2022-09-04T14:38:10.064620Z",
"structure_string": "Li2 Ti3 Ni1 O8\n1.0\n5.894603 -0.027216 -0.019245\n2.923731 5.118485 -0.019245\n2.923731 1.688016 4.832169\nLi Ti Ni O\n2 3 1 8\ndirect\n0.119505 0.119505 0.119505 Li\n0.499770 0.499770 0.499769 Li\n0.007482 0.498840 0.498840 Ti\n0.498840 0.007482 0.498840 Ti\n0.498841 0.498840 0.007481 Ti\n0.882766 0.882765 0.882764 Ni\n0.258997 0.258997 0.258996 O\n0.251601 0.251602 0.711946 O\n0.251602 0.711946 0.251601 O\n0.711946 0.251601 0.251601 O\n0.281447 0.747440 0.747439 O\n0.747440 0.281447 0.747439 O\n0.747441 0.747440 0.281445 O\n0.742322 0.742321 0.742320 O\n",
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{
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"structure_string": "Li4 Zr2 F12\n1.0\n4.842439 -0.015178 1.687974\n1.641149 5.992750 1.566398\n-0.065016 0.029919 6.407409\nLi Zr F\n4 2 12\ndirect\n0.095233 0.293754 0.131658 Li\n0.404767 0.868342 0.706247 Li\n0.904767 0.706246 0.868342 Li\n0.595233 0.131658 0.293753 Li\n0.750000 0.317144 0.682855 Zr\n0.250000 0.682855 0.317145 Zr\n0.497492 0.248845 0.004953 F\n0.997492 0.004953 0.248845 F\n0.855226 0.672562 0.572265 F\n0.949451 0.368737 0.885714 F\n0.644774 0.427735 0.327437 F\n0.050549 0.631263 0.114286 F\n0.449451 0.885714 0.368737 F\n0.355226 0.572265 0.672563 F\n0.550549 0.114285 0.631263 F\n0.002507 0.995047 0.751156 F\n0.502507 0.751155 0.995047 F\n0.144774 0.327438 0.427735 F\n",
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{
"id": "jvasp-115482",
"created_at": "2022-09-04T14:38:42.296452Z",
"updated_at": "2022-09-04T14:38:42.296477Z",
"structure_string": "B1 I2\n1.0\n5.570565 -0.000000 0.000000\n-2.785283 4.824251 -0.000000\n0.000000 0.000000 4.193766\nB I\n1 2\ndirect\n0.000000 0.000000 0.000000 B\n0.333335 0.666667 0.000000 I\n0.666668 0.333334 0.000000 I\n",
"nsites": 3,
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"elements": [
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"formula_full": "B1 I2",
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{
"id": "jvasp-10569",
"created_at": "2022-09-04T14:37:18.521122Z",
"updated_at": "2022-09-04T14:37:18.521146Z",
"structure_string": "Rb4 Ge2 Se6\n1.0\n6.555267 0.000000 2.803626\n2.847623 6.834614 2.407236\n-0.025381 0.004896 9.124718\nRb Ge Se\n4 2 6\ndirect\n0.806417 0.565213 0.821956 Rb\n0.193583 0.434787 0.178045 Rb\n0.587792 0.194470 0.629948 Rb\n0.412208 0.805530 0.370053 Rb\n0.879503 0.052673 0.188324 Ge\n0.120498 0.947327 0.811677 Ge\n0.302941 0.621485 0.772634 Se\n0.697060 0.378515 0.227367 Se\n0.254739 -0.000000 0.000000 Se\n0.745261 -0.000000 0.000000 Se\n0.890192 0.806924 0.412693 Se\n0.109808 0.193076 0.587308 Se\n",
"nsites": 12,
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"volume": 409.2603540399856,
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"formula_full": "Rb4 Ge2 Se6",
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{
"id": "jvasp-85210",
"created_at": "2022-09-04T14:37:06.002154Z",
"updated_at": "2022-09-04T14:37:06.002177Z",
"structure_string": "Ba7 Al10\n1.0\n5.978383 -0.004006 15.612464\n2.883703 5.236921 15.612464\n-0.006786 -0.004006 16.717956\nBa Al\n7 10\ndirect\n0.359499 0.359499 0.359500 Ba\n0.051930 0.051930 0.051930 Ba\n0.948069 0.948068 0.948072 Ba\n0.129076 0.129076 0.129077 Ba\n0.870923 0.870922 0.870925 Ba\n0.640500 0.640500 0.640502 Ba\n0.500000 0.499999 0.500001 Ba\n0.284153 0.284153 0.284154 Al\n0.200929 0.200929 0.200930 Al\n0.888438 0.418904 0.418906 Al\n0.111561 0.581095 0.581096 Al\n0.581095 0.111561 0.581096 Al\n0.799070 0.799070 0.799072 Al\n0.418904 0.888437 0.418906 Al\n0.581095 0.581095 0.111563 Al\n0.715846 0.715846 0.715848 Al\n0.418904 0.418904 0.888440 Al\n",
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"elements": [
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"volume": 524.3530436296169,
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"formula_full": "Ba7 Al10",
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{
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"created_at": "2022-09-04T14:38:54.915119Z",
"updated_at": "2022-09-04T14:38:54.915144Z",
"structure_string": "Rb1 In2 S2\n1.0\n-2.582190 2.582190 6.056294\n2.582190 -2.582190 6.056294\n2.582190 2.582190 -6.056294\nRb In S\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.749999 0.250000 0.499999 In\n0.250000 0.749999 0.499999 In\n0.339279 0.339279 0.000000 S\n0.660721 0.660721 0.000000 S\n",
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"volume": 161.52633189163706,
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"formula_full": "Rb1 In2 S2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
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{
"id": "jvasp-69871",
"created_at": "2022-09-04T14:36:05.218077Z",
"updated_at": "2022-09-04T14:36:05.218104Z",
"structure_string": "Be1 Zn1 P1\n1.0\n1.808765 -3.132876 -0.000000\n1.808765 3.132876 0.000000\n0.000000 0.000000 3.961032\nBe Zn P\n1 1 1\ndirect\n0.000000 0.000000 0.166068 Be\n0.333334 0.666668 0.666758 Zn\n0.666668 0.333334 0.167174 P\n",
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"volume": 44.8914566861184,
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},
{
"id": "jvasp-91275",
"created_at": "2022-09-04T14:35:44.133554Z",
"updated_at": "2022-09-04T14:35:44.133586Z",
"structure_string": "Sr2 V8 O18\n1.0\n5.272917 -0.000000 0.000000\n-0.000000 8.386965 -0.000000\n0.000000 0.000000 8.386965\nSr V O\n2 8 18\ndirect\n0.148469 0.250000 0.250000 Sr\n0.851531 0.750000 0.750000 Sr\n0.625970 0.158418 0.537903 V\n0.625970 0.962098 0.158418 V\n0.625970 0.537903 0.341583 V\n0.625970 0.341583 0.962098 V\n0.374031 0.841583 0.462097 V\n0.374031 0.037903 0.841583 V\n0.374031 0.462097 0.658418 V\n0.374031 0.658418 0.037903 V\n0.525724 0.540824 0.857238 O\n0.525724 0.642763 0.540824 O\n0.525724 0.857238 0.959177 O\n0.525724 0.959177 0.642763 O\n0.500000 0.750000 0.250000 O\n0.474277 0.142763 0.040824 O\n0.474277 0.040824 0.357237 O\n0.932293 0.172682 0.510063 O\n0.932293 0.989938 0.172682 O\n0.932293 0.510063 0.327318 O\n0.932293 0.327318 0.989938 O\n0.067707 0.827318 0.489937 O\n0.067707 0.010063 0.827318 O\n0.067707 0.489937 0.672683 O\n0.067707 0.672683 0.010063 O\n0.500000 0.250000 0.750000 O\n0.474277 0.357237 0.459177 O\n0.474277 0.459177 0.142763 O\n",
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"elements": [
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{
"id": "jvasp-118298",
"created_at": "2022-09-04T14:38:53.567091Z",
"updated_at": "2022-09-04T14:38:53.567116Z",
"structure_string": "Mo1 O1 F4\n1.0\n-3.136739 3.136739 2.034118\n3.136739 -3.136739 2.034118\n3.136739 3.136739 -2.034118\nMo O F\n1 1 4\ndirect\n0.985325 0.985325 0.000000 Mo\n0.571089 0.571089 0.000000 O\n0.990789 0.353397 0.191936 F\n0.798853 0.990789 0.637392 F\n0.353395 0.161459 0.362607 F\n0.161459 0.798851 0.808062 F\n",
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{
"id": "jvasp-20179",
"created_at": "2022-09-04T14:37:56.891185Z",
"updated_at": "2022-09-04T14:37:56.891210Z",
"structure_string": "Al12 Re1\n1.0\n6.184212 -0.000000 -2.186450\n-3.092107 5.355685 -2.186450\n-0.000000 -0.000000 6.559348\nAl Re\n12 1\ndirect\n0.496713 0.307465 0.189247 Al\n0.307464 0.810752 0.118218 Al\n0.189246 0.881781 0.692534 Al\n0.692534 0.810752 0.503286 Al\n0.810753 0.118218 0.307465 Al\n0.692534 0.189247 0.881782 Al\n0.810752 0.503286 0.692535 Al\n0.189246 0.496713 0.307465 Al\n0.307465 0.189247 0.496713 Al\n0.118218 0.307465 0.810753 Al\n0.881781 0.692534 0.189246 Al\n0.503286 0.692534 0.810753 Al\n0.000000 0.000000 0.000000 Re\n",
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{
"id": "jvasp-89953",
"created_at": "2022-09-04T14:35:56.693603Z",
"updated_at": "2022-09-04T14:35:56.693622Z",
"structure_string": "Te1 Br6 N2\n1.0\n-5.133272 -5.133272 0.000000\n-5.133272 0.000000 -5.133272\n-0.000000 -5.133272 -5.133272\nTe Br N\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Te\n0.743461 0.256539 0.256539 Br\n0.743461 0.256539 0.743461 Br\n0.743461 0.743461 0.256539 Br\n0.256539 0.743461 0.743461 Br\n0.256539 0.743461 0.256539 Br\n0.256539 0.256539 0.743461 Br\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n",
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],
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"volume": 270.5283769810474,
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"formula_full": "Te1 Br6 N2",
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{
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"structure_string": "Hf1 Mg6 Cu1\n1.0\n6.349159 -0.156630 0.000000\n-3.310226 5.420217 0.000000\n0.000000 0.000000 4.875069\nHf Mg Cu\n1 6 1\ndirect\n0.312353 0.187647 0.750000 Hf\n0.176719 0.836686 0.250000 Mg\n0.663314 0.323281 0.250000 Mg\n0.676774 0.823226 0.250000 Mg\n0.321606 0.672123 0.750000 Mg\n0.827877 0.178395 0.750000 Mg\n0.833686 0.666315 0.750000 Mg\n0.187672 0.312328 0.250000 Cu\n",
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],
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"formula_full": "Hf1 Mg6 Cu1",
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}
]
}