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{
"id": "jvasp-118213",
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{
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"structure_string": "Cu1 F1\n1.0\n2.958284 -0.000000 1.707967\n0.986095 2.789097 1.707967\n0.000000 -0.000000 3.415933\nCu F\n1 1\ndirect\n0.000000 0.000000 0.000000 Cu\n0.250000 0.250000 0.250000 F\n",
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{
"id": "jvasp-53273",
"created_at": "2022-09-04T14:38:29.351271Z",
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"structure_string": "Cu2 C2 S2 N2\n1.0\n3.783844 0.019096 10.583023\n1.850763 3.300381 10.583023\n0.032415 0.019096 11.239074\nCu C S N\n2 2 2 2\ndirect\n0.000838 0.000838 0.000838 Cu\n0.500837 0.500839 0.500837 Cu\n0.093603 0.093603 0.093603 C\n0.593602 0.593604 0.593603 C\n0.143791 0.143791 0.143791 S\n0.643790 0.643792 0.643790 S\n0.558107 0.558109 0.558108 N\n0.058108 0.058108 0.058108 N\n",
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"density_atomic": 0.057786155320449666,
"volume": 138.4414650124494,
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"formula_full": "Cu2 C2 S2 N2",
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{
"id": "jvasp-57476",
"created_at": "2022-09-04T14:37:12.760746Z",
"updated_at": "2022-09-04T14:37:12.760779Z",
"structure_string": "Cu2 C2 S2 N2\n1.0\n1.904891 -3.299369 0.000000\n1.904891 3.299369 -0.000000\n0.000000 0.000000 11.016318\nCu C S N\n2 2 2 2\ndirect\n0.666667 0.333333 0.501673 Cu\n0.333333 0.666667 0.001673 Cu\n0.333333 0.666667 0.280135 C\n0.666667 0.333333 0.780135 C\n0.666667 0.333333 0.930793 S\n0.333333 0.666667 0.430793 S\n0.666667 0.333333 0.673599 N\n0.333333 0.666667 0.173598 N\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.917068367413692,
"density_atomic": 0.0577726791478945,
"volume": 138.4737581499465,
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"formula_full": "Cu2 C2 S2 N2",
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"spacegroup": 186
},
{
"id": "jvasp-97421",
"created_at": "2022-09-04T14:36:06.289818Z",
"updated_at": "2022-09-04T14:36:06.289830Z",
"structure_string": "Cu2 C8 O8\n1.0\n5.203732 -0.053357 1.917569\n1.834331 6.458236 1.796508\n-0.112537 0.653110 6.918222\nCu C O\n2 8 8\ndirect\n0.749999 0.110533 0.889467 Cu\n0.249999 0.889467 0.110534 Cu\n0.370641 0.976554 0.647752 C\n0.099158 0.549934 0.072404 C\n0.129358 0.352248 0.023446 C\n0.599158 0.072404 0.549934 C\n0.900841 0.450066 0.927597 C\n0.400841 0.927597 0.450067 C\n0.629358 0.023446 0.352248 C\n0.870641 0.647752 0.976554 C\n0.702301 0.821591 0.947485 O\n0.202301 0.947485 0.821591 O\n0.776008 0.402300 0.836206 O\n0.223991 0.597701 0.163794 O\n0.723991 0.163794 0.597701 O\n0.797698 0.052515 0.178409 O\n0.297698 0.178409 0.052515 O\n0.276008 0.836206 0.402300 O\n",
"nsites": 18,
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"elements": [
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"density": 2.5268773522806858,
"density_atomic": 0.07799858071897496,
"volume": 230.7734299019249,
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"formula_full": "Cu2 C8 O8",
"formula_reduced": "Cu(CO)4",
"formula_anonymous": "AB4C4",
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"spacegroup": 15
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{
"id": "jvasp-18435",
"created_at": "2022-09-04T14:36:46.877325Z",
"updated_at": "2022-09-04T14:36:46.877349Z",
"structure_string": "Cu1 C1 O3\n1.0\n3.038920 -0.393160 -0.042307\n-0.084599 4.319073 1.741489\n-0.543089 0.467358 4.602279\nCu C O\n1 1 3\ndirect\n0.463330 0.434887 0.434887 Cu\n0.110540 0.021804 0.021804 C\n0.385659 0.155040 0.155040 O\n0.977735 0.171108 0.707159 O\n0.977735 0.707160 0.171108 O\n",
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"elements": [
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"density": 3.534072104965454,
"density_atomic": 0.08612640890586411,
"volume": 58.05420269484339,
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"formula_full": "Cu1 C1 O3",
"formula_reduced": "CuCO3",
"formula_anonymous": "ABC3",
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{
"id": "jvasp-5317",
"created_at": "2022-09-04T14:37:07.995520Z",
"updated_at": "2022-09-04T14:37:07.995558Z",
"structure_string": "Cu1 C1 O3\n1.0\n3.038860 -0.393096 -0.042230\n-0.084474 4.319007 1.741315\n-0.542975 0.467193 4.602179\nCu C O\n1 1 3\ndirect\n0.463333 0.434879 0.434880 Cu\n0.110538 0.021807 0.021807 C\n0.385619 0.155053 0.155054 O\n0.977757 0.171094 0.707166 O\n0.977757 0.707164 0.171096 O\n",
"nsites": 5,
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"volume": 58.05221906185421,
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"formula_full": "Cu1 C1 O3",
"formula_reduced": "CuCO3",
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"spacegroup": 8
},
{
"id": "jvasp-8823",
"created_at": "2022-09-04T14:37:07.218217Z",
"updated_at": "2022-09-04T14:37:07.218251Z",
"structure_string": "Cu1 C1 N1\n1.0\n3.793983 -0.011215 -0.015100\n-0.861282 3.694946 -0.015100\n-0.861282 -1.081846 3.533052\nCu C N\n1 1 1\ndirect\n-0.000035 -0.000035 -0.000035 Cu\n0.621296 0.621295 0.621296 C\n0.378738 0.378738 0.378738 N\n",
"nsites": 3,
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"elements": [
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"density": 3.012431033949266,
"density_atomic": 0.06076572703527576,
"volume": 49.36993509940954,
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{
"id": "jvasp-36810",
"created_at": "2022-09-04T14:38:14.475486Z",
"updated_at": "2022-09-04T14:38:14.475516Z",
"structure_string": "Cu2 Cl2 O4\n1.0\n3.545798 -0.026235 0.000076\n0.054768 6.702726 0.188623\n0.030276 3.378241 5.792252\nCu Cl O\n2 2 4\ndirect\n0.020814 0.756630 0.343202 Cu\n0.519990 0.086095 0.672411 Cu\n0.521266 0.632441 0.218222 Cl\n0.019642 0.210951 0.796715 Cl\n0.219103 0.832798 0.702567 O\n0.719419 0.010026 0.312949 O\n0.821724 0.116182 0.419211 O\n0.322009 0.726630 0.596302 O\n",
"nsites": 8,
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"elements": [
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"density": 3.212855363013628,
"density_atomic": 0.05907967078615156,
"volume": 135.41036863521626,
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"formula_full": "Cu2 Cl2 O4",
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{
"id": "jvasp-12061",
"created_at": "2022-09-04T14:36:53.092150Z",
"updated_at": "2022-09-04T14:36:53.092170Z",
"structure_string": "Cu2 Cl2 O4\n1.0\n0.000000 0.000000 3.658752\n6.135534 0.141178 0.000000\n-2.349108 5.669779 -0.000000\nCu Cl O\n2 2 4\ndirect\n0.500000 0.271661 0.271661 Cu\n0.000000 0.728338 0.728339 Cu\n0.750000 0.635578 0.364422 Cl\n0.250000 0.364421 0.635579 Cl\n0.286891 0.810029 0.005259 O\n0.713108 0.005259 0.810030 O\n0.213109 -0.005259 0.189971 O\n0.786891 0.189970 -0.005259 O\n",
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"density": 3.385874817873142,
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},
{
"id": "jvasp-8760",
"created_at": "2022-09-04T14:37:04.304261Z",
"updated_at": "2022-09-04T14:37:04.304281Z",
"structure_string": "Cu1 Cl4\n1.0\n7.367728 0.000000 -0.000000\n7.367728 6.486871 1.414154\n3.683865 4.991647 3.529227\nCu Cl\n1 4\ndirect\n0.236696 0.500123 0.026362 Cu\n0.120241 0.026034 0.207451 Cl\n0.646464 -0.026576 0.260222 Cl\n0.367750 0.500210 0.252982 Cl\n0.878849 0.500210 0.252982 Cl\n",
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},
{
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"created_at": "2022-09-04T14:36:45.714408Z",
"updated_at": "2022-09-04T14:36:45.714424Z",
"structure_string": "Cu1 Cl2\n1.0\n3.161749 -0.140407 5.067347\n1.345155 2.864774 5.067347\n-0.232275 -0.140407 5.968309\nCu Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.747009 0.747005 0.747009 Cl\n0.252993 0.252992 0.252993 Cl\n",
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