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{
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"results": [
{
"id": "jvasp-54687",
"created_at": "2022-09-04T14:37:41.591022Z",
"updated_at": "2022-09-04T14:37:41.591052Z",
"structure_string": "Lu2 H2 O4\n1.0\n0.000000 4.234214 0.034160\n3.522604 0.000000 0.000000\n0.000000 -1.882952 -5.493638\nLu H O\n2 2 4\ndirect\n0.666880 0.709584 0.811290 Lu\n0.333120 0.209585 0.188711 Lu\n0.011667 0.695776 0.417742 H\n0.988333 0.195777 0.582258 H\n0.232075 0.710299 0.945294 O\n0.767924 0.210300 0.054706 O\n0.249385 0.711521 0.437742 O\n0.750615 0.211521 0.562259 O\n",
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"formula_full": "Lu2 H2 O4",
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{
"id": "jvasp-50316",
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"updated_at": "2022-09-04T14:36:31.203234Z",
"structure_string": "Lu2 H6 O6\n1.0\n3.092428 -5.356242 -0.000000\n3.092428 5.356242 0.000000\n0.000000 -0.000000 3.421932\nLu H O\n2 6 6\ndirect\n0.666667 0.333333 0.750000 Lu\n0.333333 0.666667 0.250000 Lu\n0.275746 0.143856 0.250000 H\n0.868109 0.724255 0.250000 H\n0.143856 0.868109 0.750000 H\n0.856145 0.131892 0.250000 H\n0.131891 0.275746 0.750000 H\n0.724255 0.856145 0.750000 H\n0.396614 0.086144 0.250000 O\n0.689530 0.603386 0.250000 O\n0.086144 0.689529 0.750000 O\n0.913857 0.310471 0.250000 O\n0.310471 0.396614 0.750000 O\n0.603386 0.913857 0.750000 O\n",
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"formula_full": "Lu2 H6 O6",
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"spacegroup": 176
},
{
"id": "jvasp-54690",
"created_at": "2022-09-04T14:38:00.950242Z",
"updated_at": "2022-09-04T14:38:00.950263Z",
"structure_string": "Lu4 H12 O12\n1.0\n-4.068890 4.046182 4.068890\n4.046182 -4.068890 4.068890\n4.091599 4.091599 -4.091599\nLu H O\n4 12 12\ndirect\n0.500000 -0.000000 -0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n-0.000000 0.500000 -0.000000 Lu\n0.500000 0.500000 0.500000 Lu\n0.644637 0.960807 0.686227 H\n0.355363 0.039193 0.313773 H\n0.282007 0.830685 0.454158 H\n0.830685 0.548679 0.376527 H\n0.169315 0.451321 0.623472 H\n0.717993 0.169315 0.545841 H\n0.960807 0.316171 0.274580 H\n0.683828 0.644637 0.958409 H\n0.316171 0.355363 0.041591 H\n0.548679 0.717993 0.172151 H\n0.451321 0.282007 0.827848 H\n0.039193 0.683828 0.725420 H\n0.839669 0.169089 0.669693 O\n0.160331 0.830911 0.330307 O\n0.830911 0.670580 0.500604 O\n0.169089 0.329420 0.499395 O\n0.164770 0.684533 0.847244 O\n0.315467 0.480237 0.162711 O\n0.684533 0.519763 0.837289 O\n0.670580 0.839669 0.169975 O\n0.329420 0.160331 0.830025 O\n0.480237 0.164770 0.317526 O\n0.835230 0.315467 0.152755 O\n0.519763 0.835230 0.682474 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "H-Lu-O",
"density": 5.5708133673927085,
"density_atomic": 0.10391547155877495,
"volume": 269.4497708569133,
"volume_molar": 5.795230170893134,
"formula_full": "Lu4 H12 O12",
"formula_reduced": "Lu(HO)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.3567980357142857,
"spacegroup": 148
},
{
"id": "jvasp-56088",
"created_at": "2022-09-04T14:37:27.995971Z",
"updated_at": "2022-09-04T14:37:27.995992Z",
"structure_string": "Mg8 H16\n1.0\n4.792072 -0.000000 0.000000\n0.000000 4.876557 0.000000\n0.000000 0.000000 9.374959\nMg H\n8 16\ndirect\n0.278710 0.027864 0.117974 Mg\n0.221290 0.527864 0.882027 Mg\n0.721290 0.472137 0.617974 Mg\n0.778709 0.472137 0.117974 Mg\n0.778709 0.972137 0.382026 Mg\n0.278710 0.527864 0.382026 Mg\n0.221290 0.027864 0.617974 Mg\n0.721290 0.972137 0.882027 Mg\n0.158780 0.874119 0.294943 H\n0.658780 0.125882 0.205057 H\n0.477732 0.756657 0.526359 H\n0.522267 0.743344 0.026359 H\n0.841219 0.125882 0.705057 H\n0.841219 0.625882 0.794943 H\n0.977732 0.243343 0.973641 H\n0.977732 0.743344 0.526359 H\n0.341219 0.874119 0.794943 H\n0.341219 0.374118 0.705057 H\n0.158780 0.374118 0.205057 H\n0.022268 0.756657 0.026359 H\n0.022268 0.256657 0.473641 H\n0.522267 0.243343 0.473641 H\n0.477732 0.256657 0.973641 H\n0.658780 0.625882 0.294943 H\n",
"nsites": 24,
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"elements": [
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"density": 1.5960021537082307,
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"volume": 219.08165677967253,
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"formula_full": "Mg8 H16",
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"spacegroup": 61
},
{
"id": "jvasp-12558",
"created_at": "2022-09-04T14:38:11.772612Z",
"updated_at": "2022-09-04T14:38:11.772642Z",
"structure_string": "Mg4 H8\n1.0\n3.132082 -0.000000 0.000000\n-0.000000 5.258127 0.000000\n0.000000 0.000000 6.014893\nMg H\n4 8\ndirect\n0.250000 0.749956 0.599613 Mg\n0.749999 0.250045 0.400386 Mg\n0.250000 0.249955 0.900386 Mg\n0.749999 0.750045 0.099614 Mg\n0.250000 0.481856 0.163084 H\n0.749999 0.518145 0.836916 H\n0.250000 0.981856 0.336916 H\n0.749999 0.018145 0.663084 H\n0.749999 0.638111 0.422074 H\n0.250000 0.361889 0.577926 H\n0.749999 0.138111 0.077926 H\n0.250000 0.861889 0.922074 H\n",
"nsites": 12,
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"elements": [
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"chemical_system": "H-Mg",
"density": 1.7648889860816208,
"density_atomic": 0.12114043949476788,
"volume": 99.05858068575264,
"volume_molar": 4.971205969795165,
"formula_full": "Mg4 H8",
"formula_reduced": "MgH2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.2074363500000005,
"spacegroup": 62
},
{
"id": "jvasp-86802",
"created_at": "2022-09-04T14:35:56.056399Z",
"updated_at": "2022-09-04T14:35:56.056425Z",
"structure_string": "Mg4 H8\n1.0\n4.810998 0.000000 0.000000\n0.000000 4.810442 0.000000\n0.000000 0.000000 4.810243\nMg H\n4 8\ndirect\n0.750005 0.712779 -0.000002 Mg\n0.249996 0.712779 0.499998 Mg\n0.750005 0.212779 0.500001 Mg\n0.249996 0.212779 0.000002 Mg\n0.595527 0.058309 0.154457 H\n0.095505 0.367312 0.345507 H\n0.595527 0.558309 0.345542 H\n0.904496 0.867312 0.654492 H\n0.095505 0.867312 0.154493 H\n0.404474 0.558309 0.845542 H\n0.404474 0.058309 0.654457 H\n0.904496 0.367312 0.845507 H\n",
"nsites": 12,
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"elements": [
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],
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"density": 1.5704435083354988,
"density_atomic": 0.10779387162693148,
"volume": 111.32358286129033,
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"formula_full": "Mg4 H8",
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"spacegroup": 205
},
{
"id": "jvasp-3687",
"created_at": "2022-09-04T14:35:48.786388Z",
"updated_at": "2022-09-04T14:35:48.786420Z",
"structure_string": "Mg2 H4\n1.0\n4.499901 0.000000 0.000000\n0.000000 4.499901 0.000000\n0.000000 0.000000 3.003152\nMg H\n2 4\ndirect\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.195982 0.195982 0.000000 H\n0.695982 0.304018 0.500000 H\n0.804018 0.804018 0.000000 H\n0.304018 0.695982 0.500000 H\n",
"nsites": 6,
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"volume": 60.811152221001905,
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"formula_full": "Mg2 H4",
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"formula_anonymous": "AB2",
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"spacegroup": 136
},
{
"id": "jvasp-12557",
"created_at": "2022-09-04T14:38:14.207189Z",
"updated_at": "2022-09-04T14:38:14.207217Z",
"structure_string": "Mg4 H8\n1.0\n4.491378 -0.000000 0.000000\n-0.000000 4.926389 0.000000\n0.000000 0.000000 5.439535\nMg H\n4 8\ndirect\n0.500000 0.750000 0.834657 Mg\n0.000000 0.250000 0.665341 Mg\n0.500000 0.250000 0.165342 Mg\n0.000000 0.750000 0.334658 Mg\n0.728586 0.419255 0.889110 H\n0.228586 0.580745 0.610889 H\n0.771415 0.919255 0.610889 H\n0.271415 0.080745 0.889110 H\n0.728586 0.919255 0.110889 H\n0.228586 0.080745 0.389110 H\n0.771415 0.419255 0.389110 H\n0.271415 0.580745 0.110889 H\n",
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"volume_molar": 6.04003897529862,
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"spacegroup": 60
},
{
"id": "jvasp-86200",
"created_at": "2022-09-04T14:36:16.317444Z",
"updated_at": "2022-09-04T14:36:16.317478Z",
"structure_string": "Mg4 H8\n1.0\n4.810839 0.000000 0.000000\n0.000000 4.810333 0.000000\n0.000000 0.000000 4.810148\nMg H\n4 8\ndirect\n0.750033 0.712742 0.000053 Mg\n0.249967 0.712742 0.500053 Mg\n0.750033 0.212742 0.499947 Mg\n0.249967 0.212742 0.999948 Mg\n0.595612 0.058385 0.154314 H\n0.095547 0.367273 0.345508 H\n0.595612 0.558385 0.345686 H\n0.904453 0.867272 0.654492 H\n0.095547 0.867272 0.154492 H\n0.404388 0.558385 0.845686 H\n0.404388 0.058385 0.654314 H\n0.904453 0.367273 0.845508 H\n",
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"formula_full": "Mg4 H8",
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"spacegroup": 205
},
{
"id": "jvasp-36262",
"created_at": "2022-09-04T14:37:16.712387Z",
"updated_at": "2022-09-04T14:37:16.712420Z",
"structure_string": "Mg1 H2\n1.0\n2.372866 2.372866 0.000000\n2.372866 0.000000 -2.372866\n0.000000 2.372866 -2.372866\nMg H\n1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 H\n0.750001 0.750001 0.750001 H\n",
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"spacegroup": 225
},
{
"id": "jvasp-12708",
"created_at": "2022-09-04T14:38:07.506763Z",
"updated_at": "2022-09-04T14:38:07.506792Z",
"structure_string": "Mg2 Mo2 H4 O10\n1.0\n5.667948 0.009181 -0.026057\n-1.640674 5.612098 -0.005940\n-0.595630 -1.504828 6.727520\nMg Mo H O\n2 2 4 10\ndirect\n0.640799 0.708007 0.194465 Mg\n0.359202 0.291992 0.805535 Mg\n0.745062 0.879049 0.748405 Mo\n0.254939 0.120951 0.251595 Mo\n0.079249 0.597806 0.192478 H\n0.920752 0.402194 0.807521 H\n0.873208 0.351774 0.202004 H\n0.126793 0.648226 0.797996 H\n0.077603 0.967405 0.790143 O\n0.922398 0.032594 0.209857 O\n0.637999 0.767656 0.494474 O\n0.362002 0.232343 0.505526 O\n0.379097 0.359951 0.122809 O\n0.354226 0.862266 0.169724 O\n0.620904 0.640049 0.877190 O\n0.090178 0.469749 0.777870 O\n0.645775 0.137734 0.830276 O\n0.909823 0.530250 0.222130 O\n",
"nsites": 18,
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"elements": [
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"formula_full": "Mg2 Mo2 H4 O10",
"formula_reduced": "MgMoH2O5",
"formula_anonymous": "ABC2D5",
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"spacegroup": 2
},
{
"id": "jvasp-116155",
"created_at": "2022-09-04T14:38:49.463104Z",
"updated_at": "2022-09-04T14:38:49.463131Z",
"structure_string": "Mg1 H1 N1\n1.0\n-1.562118 1.562118 2.601193\n1.562118 -1.562118 2.601193\n1.562118 1.562118 -2.601193\nMg H N\n1 1 1\ndirect\n0.953405 0.953405 0.000000 Mg\n0.349738 0.349738 0.000000 H\n0.546853 0.546853 0.000000 N\n",
"nsites": 3,
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"elements": [
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],
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"density": 2.571570227044998,
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"volume": 25.389856212355944,
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"formula_full": "Mg1 H1 N1",
"formula_reduced": "MgHN",
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"spacegroup": 107
}
]
}