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{
"id": "jvasp-15780",
"created_at": "2022-09-04T14:35:41.810833Z",
"updated_at": "2022-09-04T14:35:41.810862Z",
"structure_string": "Pr3 Mg3 Ga3\n1.0\n3.751203 -6.497275 -0.000000\n3.751203 6.497275 -0.000000\n-0.000000 0.000000 4.531272\nPr Mg Ga\n3 3 3\ndirect\n0.580034 -0.000000 0.000000 Pr\n0.419965 0.419965 0.000000 Pr\n-0.000000 0.580034 0.000000 Pr\n0.243118 -0.000000 0.500000 Mg\n0.756881 0.756881 0.500000 Mg\n-0.000000 0.243118 0.500000 Mg\n0.333333 0.666666 0.500000 Ga\n0.666666 0.333333 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n",
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{
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"updated_at": "2022-09-04T14:35:42.923603Z",
"structure_string": "Y1 Mg6 Cu1\n1.0\n6.679825 -0.284874 0.000000\n-3.586621 5.642461 0.000000\n0.000000 0.000000 4.874415\nY Mg Cu\n1 6 1\ndirect\n0.195920 0.304080 0.250000 Y\n0.176335 0.823520 0.250000 Mg\n0.676480 0.323666 0.250000 Mg\n0.655033 0.844967 0.250000 Mg\n0.314115 0.682615 0.749999 Mg\n0.817385 0.185886 0.749999 Mg\n0.810465 0.689536 0.749999 Mg\n0.354265 0.145735 0.749999 Cu\n",
"nsites": 8,
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{
"id": "jvasp-71590",
"created_at": "2022-09-04T14:35:47.018954Z",
"updated_at": "2022-09-04T14:35:47.018982Z",
"structure_string": "Be1 Cd1 Hg2\n1.0\n3.072686 0.000000 0.000000\n0.000000 3.072686 -0.000000\n-0.000000 0.000000 8.439195\nBe Cd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.496482 Be\n0.500001 0.500001 0.694363 Cd\n0.000000 0.000000 0.995109 Hg\n0.500001 0.500001 0.314045 Hg\n",
"nsites": 4,
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"density": 10.891401342068828,
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"volume": 79.6778093823903,
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{
"id": "jvasp-94735",
"created_at": "2022-09-04T14:35:48.029015Z",
"updated_at": "2022-09-04T14:35:48.029040Z",
"structure_string": "Ca1 Mg6 Ti1\n1.0\n6.240971 -1.670677 0.000000\n-4.567333 7.910852 0.000000\n0.000000 0.000000 4.484952\nCa Mg Ti\n1 6 1\ndirect\n0.250044 0.375021 0.250000 Ca\n0.749969 0.374961 0.250000 Mg\n0.749969 0.875008 0.250000 Mg\n0.249968 0.107013 0.750000 Mg\n0.249968 0.642955 0.750000 Mg\n0.714084 0.107042 0.750000 Mg\n0.785994 0.642996 0.750000 Mg\n0.250004 0.875001 0.250000 Ti\n",
"nsites": 8,
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"elements": [
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"density": 2.073614274849876,
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"formula_full": "Ca1 Mg6 Ti1",
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"spacegroup": 123
},
{
"id": "jvasp-88080",
"created_at": "2022-09-04T14:35:44.842419Z",
"updated_at": "2022-09-04T14:35:44.842451Z",
"structure_string": "Ba8 Br12 O2\n1.0\n10.412649 0.000000 0.000000\n-5.206325 9.017619 -0.000000\n0.000000 -0.000000 7.902812\nBa Br O\n8 12 2\ndirect\n0.198366 0.801634 -0.000917 Ba\n0.333333 0.666667 0.420931 Ba\n0.603268 0.801634 -0.000917 Ba\n0.801634 0.198366 0.499083 Ba\n0.396732 0.198366 0.499083 Ba\n0.801634 0.603268 0.499083 Ba\n0.666667 0.333333 0.920930 Ba\n0.198366 0.396732 -0.000917 Ba\n0.940378 0.470189 0.207818 Br\n0.470189 0.529811 0.707818 Br\n0.529811 0.059622 0.207818 Br\n0.141650 0.858349 0.394846 Br\n0.470189 0.940378 0.707818 Br\n0.059621 0.529811 0.707818 Br\n0.141650 0.283301 0.394846 Br\n0.858349 0.716699 0.894846 Br\n0.283301 0.141651 0.894846 Br\n0.529811 0.470189 0.207818 Br\n0.716699 0.858349 0.394846 Br\n0.858349 0.141651 0.894846 Br\n0.333333 0.666667 0.099395 O\n0.666667 0.333333 0.599395 O\n",
"nsites": 22,
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"elements": [
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"chemical_system": "Ba-Br-O",
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{
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"created_at": "2022-09-04T14:35:41.412727Z",
"updated_at": "2022-09-04T14:35:41.412760Z",
"structure_string": "Na1 I1\n1.0\n3.937125 0.000000 2.273100\n1.312375 3.711957 2.273100\n0.000000 0.000000 4.546201\nNa I\n1 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.500001 0.500000 0.499999 I\n",
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"density": 3.7463061619365656,
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{
"id": "jvasp-64515",
"created_at": "2022-09-04T14:35:43.978087Z",
"updated_at": "2022-09-04T14:35:43.978111Z",
"structure_string": "Ba4 Mg1 In1\n1.0\n0.000000 5.125451 5.125451\n5.125451 -0.000000 5.125451\n5.125451 5.125451 -0.000000\nBa Mg In\n4 1 1\ndirect\n0.126988 0.624337 0.624337 Ba\n0.624337 0.624337 0.624337 Ba\n0.624337 0.126988 0.624337 Ba\n0.624337 0.624337 0.126988 Ba\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 In\n",
"nsites": 6,
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"elements": [
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"Mg",
"In"
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"density": 4.245054421538064,
"density_atomic": 0.022280503291569158,
"volume": 269.2937372860142,
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"formula_full": "Ba4 Mg1 In1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
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{
"id": "jvasp-64580",
"created_at": "2022-09-04T14:35:41.256367Z",
"updated_at": "2022-09-04T14:35:41.256391Z",
"structure_string": "Ba4 Zn1 Cu1\n1.0\n-0.000000 5.017720 5.017720\n5.017720 0.000000 5.017720\n5.017720 5.017720 -0.000000\nBa Zn Cu\n4 1 1\ndirect\n0.125240 0.624920 0.624920 Ba\n0.624920 0.624920 0.624920 Ba\n0.624920 0.125240 0.624920 Ba\n0.624920 0.624920 0.125240 Ba\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Cu\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.02374663000431511,
"volume": 252.66743108010326,
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"formula_full": "Ba4 Zn1 Cu1",
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"formula_anonymous": "ABC4",
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},
{
"id": "jvasp-64427",
"created_at": "2022-09-04T14:35:42.067231Z",
"updated_at": "2022-09-04T14:35:42.067256Z",
"structure_string": "Ba4 Mg1 Bi1\n1.0\n0.000000 5.111267 5.111267\n5.111267 -0.000000 5.111267\n5.111267 5.111267 0.000000\nBa Mg Bi\n4 1 1\ndirect\n0.129284 0.623572 0.623572 Ba\n0.623572 0.623572 0.623572 Ba\n0.623572 0.129284 0.623572 Ba\n0.623572 0.623572 0.129284 Ba\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Bi\n",
"nsites": 6,
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{
"id": "jvasp-97379",
"created_at": "2022-09-04T14:35:45.648813Z",
"updated_at": "2022-09-04T14:35:45.648832Z",
"structure_string": "K4 Ga4 Cl16\n1.0\n7.280057 0.197054 0.000000\n-0.285398 9.551631 0.000000\n0.000000 0.000000 9.693759\nK Ga Cl\n4 4 16\ndirect\n0.319417 0.250676 0.750778 K\n0.180583 0.249324 0.250778 K\n0.680583 0.749323 0.249222 K\n0.819418 0.750676 0.749222 K\n0.749976 0.183406 0.000791 Ga\n0.250024 0.816593 0.999209 Ga\n0.249976 0.683406 0.499209 Ga\n0.750025 0.316593 0.500791 Ga\n0.833027 0.053593 0.178505 Cl\n0.666973 0.446406 0.678505 Cl\n0.166973 0.946406 0.821495 Cl\n0.333027 0.553593 0.321495 Cl\n0.333921 0.946286 0.176991 Cl\n0.989019 0.181623 0.545315 Cl\n0.510981 0.318376 0.045315 Cl\n0.009748 0.681849 0.043595 Cl\n0.490251 0.818150 0.543595 Cl\n-0.009749 0.318151 -0.043595 Cl\n0.509749 0.181849 0.456405 Cl\n0.833921 0.446286 0.323009 Cl\n0.666079 0.053714 0.823009 Cl\n0.166079 0.553714 0.676991 Cl\n0.489019 0.681623 0.954685 Cl\n0.010981 0.818376 0.454685 Cl\n",
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{
"id": "jvasp-64655",
"created_at": "2022-09-04T14:35:41.499324Z",
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"structure_string": "Ba4 Cu1 Hg1\n1.0\n-0.000000 5.005448 5.005448\n5.005448 0.000000 5.005448\n5.005448 5.005448 0.000000\nBa Cu Hg\n4 1 1\ndirect\n0.124920 0.625027 0.625027 Ba\n0.625027 0.625027 0.625027 Ba\n0.625027 0.124920 0.625027 Ba\n0.625027 0.625027 0.124920 Ba\n0.250000 0.250000 0.250000 Cu\n0.000000 0.000000 0.000000 Hg\n",
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{
"id": "jvasp-64588",
"created_at": "2022-09-04T14:35:56.218784Z",
"updated_at": "2022-09-04T14:35:56.218807Z",
"structure_string": "Ba4 Zn1 In1\n1.0\n0.000000 5.062657 5.062657\n5.062657 -0.000000 5.062657\n5.062657 5.062657 0.000000\nBa Zn In\n4 1 1\ndirect\n0.126201 0.624600 0.624600 Ba\n0.624600 0.624600 0.624600 Ba\n0.624600 0.126201 0.624600 Ba\n0.624600 0.624600 0.126201 Ba\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 In\n",
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