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{
"id": "jvasp-8277",
"created_at": "2022-09-04T14:36:35.253129Z",
"updated_at": "2022-09-04T14:36:35.253149Z",
"structure_string": "Mg1 V2 N2\n1.0\n2.991924 -0.021392 -0.322838\n-0.017405 2.991643 -0.325376\n-0.726429 -0.719442 7.218209\nMg V N\n1 2 2\ndirect\n0.000254 -0.000206 0.750004 Mg\n0.674768 0.674736 0.101499 V\n0.325270 0.325163 0.398500 V\n0.901285 0.401597 0.552105 N\n0.598415 0.098712 0.947891 N\n",
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{
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"created_at": "2022-09-04T14:36:15.617490Z",
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"structure_string": "Ta2 Be1 Tl1\n1.0\n-1.982031 1.982031 4.367710\n1.982031 -1.982031 4.367710\n1.982031 1.982031 -4.367710\nTa Be Tl\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.000000 Ta\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Tl\n",
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{
"id": "jvasp-33316",
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"updated_at": "2022-09-04T14:37:05.195647Z",
"structure_string": "Mn1 H8 N4 Cl2\n1.0\n4.326720 4.001871 -1.247207\n-4.326720 4.001871 1.247207\n-0.038917 0.000000 4.269180\nMn H N Cl\n1 8 4 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.011906 0.332797 0.447211 H\n0.667203 0.988094 0.447211 H\n0.988093 0.667203 0.552789 H\n0.332796 0.011906 0.552789 H\n0.260467 0.369431 0.702609 H\n0.630569 0.739533 0.702609 H\n0.739533 0.630569 0.297391 H\n0.369431 0.260467 0.297391 H\n0.146077 0.250180 0.601553 N\n0.749820 0.853923 0.601553 N\n0.853923 0.749821 0.398447 N\n0.250179 0.146077 0.398447 N\n0.712127 0.287873 -0.018573 Cl\n0.287873 0.712127 0.018573 Cl\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Cl-H-Mn-N",
"density": 2.138941974562092,
"density_atomic": 0.10172732290496765,
"volume": 147.45301037768198,
"volume_molar": 5.919885226534278,
"formula_full": "Mn1 H8 N4 Cl2",
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"formula_anonymous": "AB2C4D8",
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"spacegroup": 12
},
{
"id": "jvasp-16217",
"created_at": "2022-09-04T14:36:54.176267Z",
"updated_at": "2022-09-04T14:36:54.176277Z",
"structure_string": "V4 Ge2 C2\n1.0\n1.511525 -2.618037 0.000000\n1.511525 2.618037 -0.000000\n-0.000000 0.000000 12.131150\nV Ge C\n4 2 2\ndirect\n0.666666 0.333331 0.411704 V\n0.333331 0.666666 0.588296 V\n0.333331 0.666666 0.911704 V\n0.666666 0.333331 0.088296 V\n0.666666 0.333331 0.750000 Ge\n0.333331 0.666666 0.250000 Ge\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Ge",
"C"
],
"chemical_system": "C-Ge-V",
"density": 6.4522816237709675,
"density_atomic": 0.0833233848359586,
"volume": 96.01146203733629,
"volume_molar": 7.227431737027944,
"formula_full": "V4 Ge2 C2",
"formula_reduced": "V2GeC",
"formula_anonymous": "ABC2",
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"spacegroup": 194
},
{
"id": "jvasp-65001",
"created_at": "2022-09-04T14:36:14.099185Z",
"updated_at": "2022-09-04T14:36:14.099208Z",
"structure_string": "Be1 Fe4 Ir1\n1.0\n-0.000000 3.289243 3.289243\n3.289243 0.000000 3.289243\n3.289243 3.289243 -0.000000\nBe Fe Ir\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.374871 0.374871 0.374871 Fe\n0.374871 0.875386 0.374871 Fe\n0.374871 0.374871 0.875386 Fe\n0.875386 0.374871 0.374871 Fe\n0.749999 0.749999 0.749999 Ir\n",
"nsites": 6,
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"elements": [
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"Fe",
"Ir"
],
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"density": 9.906508256075027,
"density_atomic": 0.08430112636443542,
"volume": 71.17342624891965,
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"formula_full": "Be1 Fe4 Ir1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-15007",
"created_at": "2022-09-04T14:35:47.160034Z",
"updated_at": "2022-09-04T14:35:47.160060Z",
"structure_string": "Mn6 As2\n1.0\n3.461756 0.000000 -0.804980\n-0.000000 3.560715 -0.000000\n0.001445 -0.000000 7.852209\nMn As\n6 2\ndirect\n0.947239 0.250000 0.894477 Mn\n0.052761 0.749999 0.105523 Mn\n0.550758 0.250000 0.101516 Mn\n0.449241 0.749999 0.898484 Mn\n0.314937 0.250000 0.629874 Mn\n0.685063 0.749999 0.370126 Mn\n0.162606 0.250000 0.325214 As\n0.837394 0.749999 0.674786 As\n",
"nsites": 8,
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"elements": [
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"density": 8.225603392089402,
"density_atomic": 0.08265057602733165,
"volume": 96.79303381206304,
"volume_molar": 7.286265927546038,
"formula_full": "Mn6 As2",
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"spacegroup": 63
},
{
"id": "jvasp-14332",
"created_at": "2022-09-04T14:38:10.995393Z",
"updated_at": "2022-09-04T14:38:10.995418Z",
"structure_string": "Mn6 As2\n1.0\n3.461756 -0.000000 -0.804980\n0.000000 3.560710 -0.000000\n0.001444 0.000000 7.852207\nMn As\n6 2\ndirect\n0.947239 0.250000 0.894478 Mn\n0.052760 0.750000 0.105522 Mn\n0.550758 0.250000 0.101514 Mn\n0.449242 0.750000 0.898486 Mn\n0.314936 0.250000 0.629872 Mn\n0.685064 0.750000 0.370129 Mn\n0.162606 0.250000 0.325214 As\n0.837394 0.750000 0.674787 As\n",
"nsites": 8,
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"elements": [
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],
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"density": 8.225617281201842,
"density_atomic": 0.08265071558464909,
"volume": 96.79287037517021,
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"formula_full": "Mn6 As2",
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"spacegroup": 63
},
{
"id": "jvasp-64936",
"created_at": "2022-09-04T14:35:46.683403Z",
"updated_at": "2022-09-04T14:35:46.683427Z",
"structure_string": "Hf1 Be1 Co4\n1.0\n0.000000 3.311007 3.311007\n3.311007 0.000000 3.311007\n3.311007 3.311007 -0.000000\nHf Be Co\n1 1 4\ndirect\n0.750001 0.750001 0.750001 Hf\n0.000000 0.000000 0.000000 Be\n0.373902 0.373902 0.373902 Co\n0.373902 0.878296 0.373902 Co\n0.373902 0.373902 0.878296 Co\n0.878296 0.373902 0.373902 Co\n",
"nsites": 6,
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"elements": [
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"density": 9.681002697513893,
"density_atomic": 0.08264963842356066,
"volume": 72.59559889725543,
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"formula_full": "Hf1 Be1 Co4",
"formula_reduced": "HfBeCo4",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-100649",
"created_at": "2022-09-04T14:36:43.957218Z",
"updated_at": "2022-09-04T14:36:43.957235Z",
"structure_string": "Mn2 Cr2 Si4\n1.0\n4.562257 0.000000 0.000000\n0.000000 4.593507 0.051033\n0.000000 -0.010846 4.587364\nMn Cr Si\n2 2 4\ndirect\n0.363146 0.862244 0.385240 Mn\n0.863147 0.137756 0.614758 Mn\n0.636435 0.632704 0.891238 Cr\n0.136435 0.367296 0.108761 Cr\n0.345651 0.342870 0.591450 Si\n0.845652 0.657130 0.408548 Si\n0.654770 0.149114 0.097292 Si\n0.154769 0.850886 0.902706 Si\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.634404412053481,
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"volume": 96.1388091548963,
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"formula_full": "Mn2 Cr2 Si4",
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"formula_anonymous": "ABC2",
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"spacegroup": 4
},
{
"id": "jvasp-74593",
"created_at": "2022-09-04T14:36:10.702938Z",
"updated_at": "2022-09-04T14:36:10.702965Z",
"structure_string": "Be1 Rh1 W1\n1.0\n1.380879 -2.391753 -0.000000\n1.380879 2.391753 0.000000\n0.000000 0.000000 6.051509\nBe Rh W\n1 1 1\ndirect\n0.000000 0.000000 0.014081 Be\n0.666667 0.333333 0.311263 Rh\n0.333333 0.666667 0.674657 W\n",
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"spacegroup": 156
},
{
"id": "jvasp-28758",
"created_at": "2022-09-04T14:38:30.601232Z",
"updated_at": "2022-09-04T14:38:30.601261Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n3.225266 0.000000 0.000000\n-1.612633 2.793205 -0.000325\n0.000000 -0.004148 32.877324\nMo W Se S\n2 2 2 6\ndirect\n0.333489 0.666975 0.089969 Mo\n0.666662 0.333320 0.279463 Mo\n0.333437 0.666870 0.468520 W\n0.666417 0.332830 0.664966 W\n0.333126 0.666250 0.717259 Se\n0.333037 0.666072 0.612608 Se\n0.333285 0.666568 0.326780 S\n0.666543 0.333081 0.042683 S\n0.666746 0.333487 0.420953 S\n0.667120 0.334238 0.137296 S\n0.666817 0.333629 0.516110 S\n0.333333 0.666666 0.232142 S\n",
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"density": 5.101097669471311,
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"volume": 296.18618940968685,
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"formula_full": "Mo2 W2 Se2 S6",
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"spacegroup": 156
},
{
"id": "jvasp-28672",
"created_at": "2022-09-04T14:37:32.053980Z",
"updated_at": "2022-09-04T14:37:32.054007Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n3.225414 -0.000048 -0.000005\n-1.612749 2.793186 -0.000035\n-0.000051 -0.000442 33.071278\nMo W Se S\n2 2 2 6\ndirect\n0.333259 0.666556 0.091887 Mo\n0.333244 0.666433 0.468224 Mo\n0.666814 0.333575 0.280268 W\n0.666680 0.333442 0.662540 W\n0.333315 0.666694 0.714563 Se\n0.333358 0.666812 0.610471 Se\n0.333411 0.666761 0.327579 S\n0.666587 0.333206 0.044857 S\n0.666515 0.332969 0.421173 S\n0.666616 0.333280 0.138952 S\n0.666668 0.333289 0.515298 S\n0.333524 0.666992 0.232942 S\n",
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}