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{
"id": "jvasp-35762",
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"updated_at": "2022-09-04T14:37:32.636759Z",
"structure_string": "Ti2 Re1\n1.0\n2.181502 -3.778473 -0.000000\n2.181502 3.778473 0.000000\n0.000000 -0.000000 2.852133\nTi Re\n2 1\ndirect\n0.333333 0.666666 0.298247 Ti\n0.666666 0.333333 0.701752 Ti\n0.000000 0.000000 0.000000 Re\n",
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{
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"structure_string": "Ti2 Pt6\n1.0\n2.802437 -4.853963 0.000000\n2.802437 4.853963 -0.000000\n0.000000 0.000000 4.529995\nTi Pt\n2 6\ndirect\n0.333334 0.666667 0.250000 Ti\n0.666667 0.333334 0.749999 Ti\n0.167623 0.832378 0.749999 Pt\n0.664756 0.832378 0.749999 Pt\n0.167623 0.335245 0.749999 Pt\n0.832378 0.167623 0.250000 Pt\n0.335245 0.167623 0.250000 Pt\n0.832378 0.664756 0.250000 Pt\n",
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{
"id": "jvasp-37026",
"created_at": "2022-09-04T14:38:05.371752Z",
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"structure_string": "Ti2 Pt2\n1.0\n2.771465 0.000000 0.000000\n0.000000 4.629243 -0.000000\n0.000000 -0.000000 4.870890\nTi Pt\n2 2\ndirect\n0.500001 0.749999 0.697819 Ti\n0.500001 0.250000 0.302181 Ti\n0.000000 0.749999 0.190511 Pt\n0.000000 0.250000 0.809489 Pt\n",
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"elements": [
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"density": 12.91130335843506,
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"spacegroup": 51
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{
"id": "jvasp-81273",
"created_at": "2022-09-04T14:37:13.255195Z",
"updated_at": "2022-09-04T14:37:13.255211Z",
"structure_string": "Ti2 Pt1 W1\n1.0\n-8.855971 0.000000 -5.112998\n-5.814592 0.287509 -0.154826\n-5.025721 2.518774 -1.521191\nTi Pt W\n2 1 1\ndirect\n0.744599 -0.000001 0.000000 Ti\n0.255402 -0.000000 0.000000 Ti\n0.500000 -0.000000 0.000000 Pt\n0.000000 0.000000 0.000000 W\n",
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"volume": 67.91480357983902,
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"formula_full": "Ti2 Pt1 W1",
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"formula_anonymous": "ABC2",
"energy_above_hull": 4.582097016666666,
"spacegroup": 71
},
{
"id": "jvasp-37536",
"created_at": "2022-09-04T14:38:11.193950Z",
"updated_at": "2022-09-04T14:38:11.193975Z",
"structure_string": "Ti2 Pd2\n1.0\n2.789735 0.000000 0.000000\n0.000000 4.585622 0.000000\n0.000000 0.000000 4.879904\nTi Pd\n2 2\ndirect\n0.000000 0.750000 0.201735 Ti\n0.000000 0.250000 0.798264 Ti\n0.499999 0.750000 0.689521 Pd\n0.499999 0.250000 0.310478 Pd\n",
"nsites": 4,
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"elements": [
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"density": 8.207973504697812,
"density_atomic": 0.06407483691655493,
"volume": 62.427002431691335,
"volume_molar": 9.398604896712689,
"formula_full": "Ti2 Pd2",
"formula_reduced": "TiPd",
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"spacegroup": 51
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{
"id": "jvasp-37398",
"created_at": "2022-09-04T14:38:00.686014Z",
"updated_at": "2022-09-04T14:38:00.686026Z",
"structure_string": "Ti2 Pd2\n1.0\n0.000000 2.791158 0.016770\n4.577541 0.000000 0.000000\n0.000000 -0.204195 -4.890351\nTi Pd\n2 2\ndirect\n0.456457 0.250000 0.199119 Ti\n0.543542 0.750000 0.800881 Ti\n0.009511 0.250000 0.686909 Pd\n0.990488 0.750000 0.313091 Pd\n",
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"elements": [
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"spacegroup": 11
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{
"id": "jvasp-17189",
"created_at": "2022-09-04T14:37:52.802789Z",
"updated_at": "2022-09-04T14:37:52.802800Z",
"structure_string": "Ti2 Pd1\n1.0\n2.979076 0.000000 -0.902184\n-0.273217 2.966521 -0.902184\n0.017955 0.019684 5.428943\nTi Pd\n2 1\ndirect\n0.664686 0.664685 0.329373 Ti\n0.335313 0.335313 0.670628 Ti\n0.000000 0.000000 0.000000 Pd\n",
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"volume": 48.084047657627266,
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"spacegroup": 139
},
{
"id": "jvasp-11137",
"created_at": "2022-09-04T14:36:53.143724Z",
"updated_at": "2022-09-04T14:36:53.143735Z",
"structure_string": "Ti2 P4 S12\n1.0\n6.672968 -0.070113 -1.234195\n-2.785063 6.064392 -1.234195\n-0.065457 -0.100920 11.226196\nTi P S\n2 4 12\ndirect\n0.600351 0.100351 0.200701 Ti\n0.850351 0.850351 0.700700 Ti\n0.638267 0.512082 0.376619 P\n0.738353 0.864538 0.376619 P\n0.614538 0.988353 0.876619 P\n0.262082 0.888267 0.876619 P\n0.668188 0.709671 0.856970 S\n0.188783 0.147299 0.856970 S\n0.985228 0.030284 0.543766 S\n0.558539 0.513483 0.543766 S\n0.780283 0.235228 0.043766 S\n0.375757 0.308141 0.224793 S\n0.849037 0.916651 0.224793 S\n0.666651 0.099037 0.724793 S\n0.058141 0.625757 0.724793 S\n0.459671 0.918187 0.356970 S\n0.897300 0.438783 0.356970 S\n0.263483 0.808538 0.043766 S\n",
"nsites": 18,
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"elements": [
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"density": 2.2281914304232293,
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"volume": 450.43025599460236,
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"formula_full": "Ti2 P4 S12",
"formula_reduced": "Ti(PS3)2",
"formula_anonymous": "AB2C6",
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"spacegroup": 43
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{
"id": "jvasp-21363",
"created_at": "2022-09-04T14:36:49.701074Z",
"updated_at": "2022-09-04T14:36:49.701084Z",
"structure_string": "Ti2 P4 O14\n1.0\n6.375687 -0.275954 0.147365\n-0.364824 -6.467639 0.180537\n-3.027838 0.365166 -6.256163\nTi P O\n2 4 14\ndirect\n0.096190 0.342312 0.202153 Ti\n0.903811 0.657687 0.797847 Ti\n0.321213 0.630194 0.659053 P\n0.678788 0.369805 0.340947 P\n0.223834 0.856610 0.283842 P\n0.776167 0.143389 0.716158 P\n0.942400 0.330566 0.875009 O\n0.082437 0.057720 0.219888 O\n0.229098 0.438328 0.497941 O\n0.785413 0.182627 0.492344 O\n0.589872 0.649803 0.776680 O\n0.057601 0.669433 0.124991 O\n0.917563 0.942279 0.780111 O\n0.214588 0.817372 0.507656 O\n0.780949 0.363302 0.182375 O\n0.459604 0.861645 0.297055 O\n0.540397 0.138354 0.702945 O\n0.410129 0.350196 0.223319 O\n0.219052 0.636697 0.817625 O\n0.770902 0.561671 0.502059 O\n",
"nsites": 20,
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{
"id": "jvasp-9742",
"created_at": "2022-09-04T14:37:09.247741Z",
"updated_at": "2022-09-04T14:37:09.247752Z",
"structure_string": "Ti2 P2 O8\n1.0\n4.866199 0.043288 0.000000\n-1.804030 4.519652 -0.000000\n-0.000000 0.000000 5.904595\nTi P O\n2 2 8\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.648609 0.351391 0.250000 P\n0.351391 0.648609 0.750001 P\n0.243785 0.756215 0.536508 O\n0.756215 0.243786 0.036508 O\n0.756215 0.243786 0.463492 O\n0.243785 0.756215 0.963493 O\n0.698065 0.765800 0.750001 O\n0.301936 0.234200 0.250000 O\n0.765800 0.698065 0.250000 O\n0.234200 0.301936 0.750001 O\n",
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"density": 3.6399854806650396,
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"volume": 130.3239705598043,
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"formula_full": "Ti2 P2 O8",
"formula_reduced": "TiPO4",
"formula_anonymous": "ABC4",
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"spacegroup": 63
},
{
"id": "jvasp-118126",
"created_at": "2022-09-04T14:38:44.628770Z",
"updated_at": "2022-09-04T14:38:44.628789Z",
"structure_string": "Ti2 P2 Cl2\n1.0\n3.461605 0.000000 0.000000\n0.000000 4.897063 0.000000\n0.000000 0.000000 7.221268\nTi P Cl\n2 2 2\ndirect\n0.499999 0.000000 0.119598 Ti\n0.000000 0.500000 0.880402 Ti\n0.000000 0.000000 0.875554 P\n0.499999 0.500000 0.124446 P\n0.499999 0.500000 0.637955 Cl\n0.000000 0.000000 0.362045 Cl\n",
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"formula_full": "Ti2 P2 Cl2",
"formula_reduced": "TiPCl",
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"spacegroup": 59
},
{
"id": "jvasp-14121",
"created_at": "2022-09-04T14:38:02.012513Z",
"updated_at": "2022-09-04T14:38:02.012534Z",
"structure_string": "Ti2 P2 Cl18\n1.0\n6.822463 -0.065378 0.056659\n-0.889405 8.803935 0.084756\n-1.051659 -1.865178 9.098709\nTi P Cl\n2 2 18\ndirect\n0.381486 0.365314 0.318976 Ti\n0.618513 0.634685 0.681025 Ti\n0.048943 0.189094 0.776978 P\n0.951056 0.810905 0.223023 P\n0.736733 0.942717 0.233229 Cl\n0.263266 0.057282 0.766772 Cl\n0.063830 0.801225 0.421475 Cl\n0.936169 0.198774 0.578525 Cl\n0.714858 0.485282 0.449570 Cl\n0.158546 0.902355 0.121020 Cl\n0.285141 0.514717 0.550431 Cl\n0.515498 0.240456 0.122873 Cl\n0.053212 0.287817 0.242888 Cl\n0.841453 0.097644 0.878980 Cl\n0.585398 0.839044 0.560752 Cl\n0.414601 0.160955 0.439249 Cl\n0.625109 0.413758 0.783006 Cl\n0.374889 0.586241 0.216994 Cl\n0.844553 0.604268 0.113315 Cl\n0.946787 0.712182 0.757113 Cl\n0.484501 0.759543 0.877128 Cl\n0.155446 0.395731 0.886685 Cl\n",
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}